(3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide

C27H40N2O6S — CID 44582044

IUPAC(3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide
SMILESCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H40N2O6S/c1-4-6-10-17-29(36(33,34)24-15-13-23(35-3)14-16-24)20-26(31)25(18-21-11-8-7-9-12-21)28-27(32)19-22(30)5-2/h7-9,11-16,22,25-26,30-31H,4-6,10,17-20H2,1-3H3,(H,28,32)/t22-,25-,26+/m0/s1
InChIKeyYRIXOZANFUMBJM-UCGXPXSYSA-N
MW520.69 g/mol
LogP3.13
Rot. Bonds16

About (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide

(3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide (PubChem CID 44582044) has the molecular formula C27H40N2O6S and a molecular weight of 520.69 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide
PubChem CID44582044
Molecular FormulaC27H40N2O6S
Molecular Weight520.69 g/mol
Exact Mass520.26
IUPAC Name(3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide
SMILESCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H40N2O6S/c1-4-6-10-17-29(36(33,34)24-15-13-23(35-3)14-16-24)20-26(31)25(18-21-11-8-7-9-12-21)28-27(32)19-22(30)5-2/h7-9,11-16,22,25-26,30-31H,4-6,10,17-20H2,1-3H3,(H,28,32)/t22-,25-,26+/m0/s1
InChIKeyYRIXOZANFUMBJM-UCGXPXSYSA-N
XLogP3.13
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2
CID 466959
(5r)-1,3-Dioxepan-5-Yl [(1s,2r)-1-Benzyl-2-Hydroxy-3-{[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino}propyl]carbamate
CID 24916750
[(5S)-1,3-dioxepan-5-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023934
[(3R)-oxepan-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023936
[(4S)-oxepan-4-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023937
1,3-dioxan-5-yl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023939
N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3
CID 466960
Carbamic acid, [(1S)-1-[[[(1S,2R)-3-[(cyclopentyloxy)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester
CID 5279201
2-[(Dichloroacetyl)amino]ethyl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl][(2s)-2-Methylbutyl]amino}-1-Phenylbutan-2-Yl]carbamate
CID 25098467
[(3S)-tetrahydrothiophen-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 472696
Carbamic acid, [(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-, (3S)-tetrahydro-1,1-dioxido-3-thienyl ester
CID 472697
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 472700

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide?
The IUPAC name of (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide (CID 44582044) is (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide is CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide?
The InChIKey is YRIXOZANFUMBJM-UCGXPXSYSA-N. The full InChI is InChI=1S/C27H40N2O6S/c1-4-6-10-17-29(36(33,34)24-15-13-23(35-3)14-16-24)20-26(31)25(18-21-11-8-7-9-12-21)28-27(32)19-22(30)5-2/h7-9,11-16,22,25-26,30-31H,4-6,10,17-20H2,1-3H3,(H,28,32)/t22-,25-,26+/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide?
(3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide has a molecular weight of 520.69 g/mol, XLogP of 3.13, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]pentanamide is sourced from PubChem (CID 44582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).