(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

C28H41N3O6S — CID 24879501

IUPAC(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIInChI=1S/C28H41N3O6S/c1-19(2)17-31(38(35,36)24-14-12-23(37-6)13-15-24)18-26(33)25(16-22-10-8-7-9-11-22)30-28(34)27(20(3)4)29-21(5)32/h7-15,19-20,25-27,33H,16-18H2,1-6H3,(H,29,32)(H,30,34)/t25-,26+,27-/m0/s1
InChIKeyVKLUHZYRUNUZJT-VJGNERBWSA-N
MW547.72 g/mol
LogP2.59
Rot. Bonds14

About (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide

(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 24879501) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID24879501
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIInChI=1S/C28H41N3O6S/c1-19(2)17-31(38(35,36)24-14-12-23(37-6)13-15-24)18-26(33)25(16-22-10-8-7-9-11-22)30-28(34)27(20(3)4)29-21(5)32/h7-15,19-20,25-27,33H,16-18H2,1-6H3,(H,29,32)(H,30,34)/t25-,26+,27-/m0/s1
InChIKeyVKLUHZYRUNUZJT-VJGNERBWSA-N
XLogP2.59
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide 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-dioxocan-5-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023933
[(5S)-1,3-dioxepan-5-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023934
[(5R)-1,3-dioxocan-5-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023935
[(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
2-(2-Oxoimidazolidin-1-Yl)ethyl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl][(2s)-2-Methylbutyl]amino}-1-Phenylbutan-2-Yl]carbamate
CID 57411977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 24879501) is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is VKLUHZYRUNUZJT-VJGNERBWSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-19(2)17-31(38(35,36)24-14-12-23(37-6)13-15-24)18-26(33)25(16-22-10-8-7-9-11-22)30-28(34)27(20(3)4)29-21(5)32/h7-15,19-20,25-27,33H,16-18H2,1-6H3,(H,29,32)(H,30,34)/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 547.72 g/mol, XLogP of 2.59, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 24879501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).