Chemical : (2S)-1-[3-({3-[(2S)-2-Carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (non-preferred name)
Casrn : 64838-57-9 |
MolName : (2S)-1-[3-({3-[(2S)-2-Carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (non-preferred name) |
MolecularFormula : C18H28N2O6S2 |
Smiles : CC(CSSCC(C)C(N(CCC1)[C@@H]1C(O)=O)=O)C(N(CCC1)[C@@H]1C(O)=O)=O |
InChI : InChI=1S/C18H28N2O6S2/c1-11(15(21)19-7-3-5-13(19)17(23)24)9-27-28-10-12(2)16(22)20-8-4-6-14(20)18(25)26/h11-14H,3-10H2,1-2H3,(H,23,24)(H,25,26)/t11?,12?,13-,14-/m0/s1 |
InChIK : ZWKRXBCJAUKDCI-HOAMVYINSA-N |
CanonicalSyTyLFy : 17a12e212158e51c |
TotalMolweight : 432.56 |
Molweight : 432.56 |
MonoisotopicMass : 432.138878 |
CLogP : 1.3008 |
CLogS : -2.436 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 310.38 |
Relative PSA : 0.38804 |
PolarSurfaceArea : 165.82 |
Druglikeness : 3.348 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.67783 |
Molecular Complexity : 0.77373 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 4 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 18 |
Symmetricatoms : 14 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - (2S)-1-[3-({3-[(2S)-2-Carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl}disulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (non-preferred name)
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