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

C29H43N3O6S — CID 24878707

IUPAC(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H43N3O6S/c1-6-7-11-18-32(39(36,37)25-16-14-24(38-5)15-17-25)20-27(34)26(19-23-12-9-8-10-13-23)31-29(35)28(21(2)3)30-22(4)33/h8-10,12-17,21,26-28,34H,6-7,11,18-20H2,1-5H3,(H,30,33)(H,31,35)/t26-,27+,28-/m0/s1
InChIKeyXUMNCVSFLFPGJH-IARZGTGTSA-N
MW561.75 g/mol
LogP3.13
Rot. Bonds16

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

(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 24878707) has the molecular formula C29H43N3O6S and a molecular weight of 561.75 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID24878707
Molecular FormulaC29H43N3O6S
Molecular Weight561.75 g/mol
Exact Mass561.29
IUPAC Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H43N3O6S/c1-6-7-11-18-32(39(36,37)25-16-14-24(38-5)15-17-25)20-27(34)26(19-23-12-9-8-10-13-23)31-29(35)28(21(2)3)30-22(4)33/h8-10,12-17,21,26-28,34H,6-7,11,18-20H2,1-5H3,(H,30,33)(H,31,35)/t26-,27+,28-/m0/s1
InChIKeyXUMNCVSFLFPGJH-IARZGTGTSA-N
XLogP3.13
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 24878707) is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide is CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is XUMNCVSFLFPGJH-IARZGTGTSA-N. The full InChI is InChI=1S/C29H43N3O6S/c1-6-7-11-18-32(39(36,37)25-16-14-24(38-5)15-17-25)20-27(34)26(19-23-12-9-8-10-13-23)31-29(35)28(21(2)3)30-22(4)33/h8-10,12-17,21,26-28,34H,6-7,11,18-20H2,1-5H3,(H,30,33)(H,31,35)/t26-,27+,28-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 561.75 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 (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-pentylamino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 24878707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).