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

C29H43N3O6S — CID 44581997

IUPAC(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC[C@@H](C)CN(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/c1-7-21(4)18-32(39(36,37)25-15-13-24(38-6)14-16-25)19-27(34)26(17-23-11-9-8-10-12-23)31-29(35)28(20(2)3)30-22(5)33/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26+,27-,28+/m1/s1
InChIKeyQPCHGGJKFIAWRZ-SZHXJAFASA-N
MW561.75 g/mol
LogP2.98
Rot. Bonds15

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

(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 44581997) 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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID44581997
Molecular FormulaC29H43N3O6S
Molecular Weight561.75 g/mol
Exact Mass561.29
IUPAC Name(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
SMILESCC[C@@H](C)CN(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/c1-7-21(4)18-32(39(36,37)25-15-13-24(38-6)14-16-25)19-27(34)26(17-23-11-9-8-10-12-23)31-29(35)28(20(2)3)30-22(5)33/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26+,27-,28+/m1/s1
InChIKeyQPCHGGJKFIAWRZ-SZHXJAFASA-N
XLogP2.98
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide (CID 44581997) is (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide is CC[C@@H](C)CN(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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is QPCHGGJKFIAWRZ-SZHXJAFASA-N. The full InChI is InChI=1S/C29H43N3O6S/c1-7-21(4)18-32(39(36,37)25-15-13-24(38-6)14-16-25)19-27(34)26(17-23-11-9-8-10-12-23)31-29(35)28(20(2)3)30-22(5)33/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26+,27-,28+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide?
(2S)-2-acetamido-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 561.75 g/mol, XLogP of 2.98, 15 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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 44581997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).