(2S)-4-Amino-N-{(1R,2S,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-2-[(3-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-<NL>hydroxybutanamide
CAS Number: 197909-66-3
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NCC[C@@H](C(N[C@H](C[C@@H](C(C1O)O[C@H](C(C2O)O)OC(CN)[C@H]2O)N)[C@@H]1O[C@H](C([C@H]1NC([C@H](CCN)O)=O)O)OC(CO)[C@H]1O)=O)O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C26H50N6O15
Molecular Weight
686.71
Drug-likeness
3.0293
CAS
197909-66-3
InChI key
YJEDOCBINAXBLM-OJWBNTEHSA-N
SMILES
NCC[C@@H](C(N[C@H](C[C@@H](C(C1O)O[C@H](C(C2O)O)OC(CN)[C@H]2O)N)[C@@H]1O[C@H](C([C@H]1NC([C@H](CCN)O)=O)O)OC(CO)[C@H]1O)=O)O
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 197909-66-3 |
| Molecule Name | (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-4-[(6-amino-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-2-[(3-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-<NL>hydroxybutanamide |
| Molecular Formula | C26H50N6O15 |
| SMILES | NCC[C@@H](C(N[C@H](C[C@@H](C(C1O)O[C@H](C(C2O)O)OC(CN)[C@H]2O)N)[C@@H]1O[C@H](C([C@H]1NC([C@H](CCN)O)=O)O)OC(CO)[C@H]1O)=O)O |
| InChI | InChI=1S/C26H50N6O15/c27-3-1-10(34)23(42)31-9-5-8(30)21(46-26-19(40)18(39)16(37)12(6-29)44-26)20(41)22(9)47-25-17(38)14(15(36)13(7-33)45-25)32-24(43)11(35)2-4-28/h8-22,25-26,33-41H,1-7,27-30H2,(H,31,42)(H,32,43)/t8-,9-,10+,11+,12?,13?,14+,15-,16+,17?,18?, |
| InChI Key | YJEDOCBINAXBLM-OJWBNTEHSA-N |
| CanonicalSyTyLFy | 8957d0edddafe2d1 |
| TotalMolweight | 686.71 |
| Molecular Weight | 686.71 |
| MonoisotopicMass | 686.333419 |
| CLogP | -9.5325 |
| CLogS | 0.325 |
| H Acceptors | 21 |
| H Donors | 15 |
| TotalSurfaceArea | 471.47 |
| Relative PSA | 0.56839 |
| PolarSurfaceArea | 381.27 |
| Drug-likeness | 3.0293 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.40426 |
| Molecula Flexibility | 0.45236 |
| Molecular Complexity | 0.97553 |
| Fragments | 1 |
| Non HAtoms | 47 |
| NonCHAtoms | 21 |
| Electronegative Atoms | 21 |
| StereoCenters | 17 |
| Rotatable Bond | 14 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Sp3Atoms | 41 |
| Amides | 2 |
| Amines | 4 |
| AlkylAmines | 4 |
| BasicNitrogens | 4 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |