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

C27H39N3O6S — CID 25098466

IUPAC(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide
SMILESCC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H39N3O6S/c1-6-19(2)17-30(37(34,35)24-14-12-23(36-5)13-15-24)18-26(32)25(16-22-10-8-7-9-11-22)29-27(33)20(3)28-21(4)31/h7-15,19-20,25-26,32H,6,16-18H2,1-5H3,(H,28,31)(H,29,33)/t19-,20-,25-,26+/m0/s1
InChIKeyAAEYXRMGOOTETM-WJQBNGMASA-N
MW533.69 g/mol
LogP2.35
Rot. Bonds14

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

(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide (PubChem CID 25098466) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide
PubChem CID25098466
Molecular FormulaC27H39N3O6S
Molecular Weight533.69 g/mol
Exact Mass533.26
IUPAC Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide
SMILESCC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H39N3O6S/c1-6-19(2)17-30(37(34,35)24-14-12-23(36-5)13-15-24)18-26(32)25(16-22-10-8-7-9-11-22)29-27(33)20(3)28-21(4)31/h7-15,19-20,25-26,32H,6,16-18H2,1-5H3,(H,28,31)(H,29,33)/t19-,20-,25-,26+/m0/s1
InChIKeyAAEYXRMGOOTETM-WJQBNGMASA-N
XLogP2.35
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide with MolForge

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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-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide (CID 25098466) is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(C)=O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide?
The InChIKey is AAEYXRMGOOTETM-WJQBNGMASA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-6-19(2)17-30(37(34,35)24-14-12-23(36-5)13-15-24)18-26(32)25(16-22-10-8-7-9-11-22)29-27(33)20(3)28-21(4)31/h7-15,19-20,25-26,32H,6,16-18H2,1-5H3,(H,28,31)(H,29,33)/t19-,20-,25-,26+/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide?
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide has a molecular weight of 533.69 g/mol, XLogP of 2.35, 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-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 25098466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).