Software for chemicals, Pharmaceutical & Biotech Industry

Chemical : (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide

Casrn : 197909-67-4

MolName : (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide

MolecularFormula : C26H50N6O15

Smiles : NCC[C@@H](C(NCC([C@H](C(C1O)O)O)O[C@@H]1OC([C@H](C[C@H]([C@@H]1O[C@H](C([C@H]2N)O)OC(CO)[C@H]2O)NC([C@H](CCN)O)=O)N)C1O)=O)O

InChI : InChI=1S/C26H50N6O15/c27-3-1-10(34)23(42)31-6-12-16(37)18(39)19(40)26(44-12)46-21-8(29)5-9(32-24(43)11(35)2-4-28)22(20(21)41)47-25-17(38)14(30)15(36)13(7-33)45-25/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?

InChIK : WOGVLSCMQBHQRU-IXHQRXCLSA-N

CanonicalSyTyLFy : 59127ad13f9822d6

TotalMolweight : 686.71

Molweight : 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

Druglikeness : 3.4543

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.44681

Molecula Flexibility : 0.47389

Molecular Complexity : 0.97113

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

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness
100022-13-7	none	none	none	HCl.C20H21NO4	339.39	2.3133
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167
1000335-27-2	none	none	none	C10H15N4OCl	242.709	0.81574
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856
100-71-0	none	none	none	C7H9N	107.155	-2.2725
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142
1000152-84-0	none	none	none	C6H2NBr2F3	304.891	-10.75
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861
100-21-0	high	none	high	C8H6O4	166.132	-1.8442
10003-42-6	none	none	none	C11H11NO4	221.211	-4.7046
100-01-6	none	none	none	C6H6N2O2	138.126	-7.2389
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877
100-20-9	high	none	low	C8H4O2Cl2	203.024	-10.706
10003-95-9	none	none	none	C10H18N2O17P4	562.146	-25.989
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179
1000018-70-1	none	none	none	C15H18N2O6	322.316	-6.5762
100-22-1	high	high	none	C10H16N2	164.251	0.40939
10001-82-8	none	none	none	C24H26N4O5S	482.559	9.4242
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784
100-59-4	none	none	none	Cl.C6H5Mg	101.411	-2.3575
100-50-5	none	none	high	C7H10O	110.155	-9.6048
100010-99-9	none	none	none	C11H24O2	188.31	-23.185
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299
100-77-6	none	none	none	C6H4N2Cl.Cl	139.565	-4.1248
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013
1000-16-4	none	none	none	C13H30NO3P	279.359	-34.244
100-09-4	none	none	none	C8H8O3	152.149	-1.597
100-73-2	high	none	none	C6H8O2	112.128	-6.3422
1000018-59-6	none	none	low	C10H15O2BrS	279.197	-14.078
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76
100-04-9	none	high	none	Cl.C8H10N3	148.188	-2.0275
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218
100-46-9	none	none	none	C7H9N	107.155	-2.0712
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702
100-97-0	high	high	high	C6H12N4	140.189	1.5849
100021-84-9	high	high	high	H3O4P.C18H36O2.C2H8N2	284.482	-25.216
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962
100-06-1	none	none	none	C9H10O2	150.176	-1.6836
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356
100-29-8	none	none	none	C8H9NO3	167.163	-8.928
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077

1 Click to Load Molecule - (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide
2 Click to Load Molecule - (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide

Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Chemical : (2S)-4-Amino-N-{(1R,2S,5S)-5-amino-2-[(3-amino-3-deoxy-alpha-D-threo-hexopyranosyl)oxy]-4-[(6-{[(2S)-4-amino-2-hydroxybutanoyl]amino}-6-deoxy-alpha-D-glycero-hexopyranosyl)oxy]-3-hydroxycyclohexyl}-2-hydroxybutanamide