(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide

C31H48N4O5S — CID 508311

About (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide

(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide (PubChem CID 508311) has the molecular formula C31H48N4O5S and a molecular weight of 588.82 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide
• PubChem CID: 508311
• Molecular Formula: C31H48N4O5S
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.33
• IUPAC Name: (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide
• SMILES: CCC(C)[C@H](NC(=O)CN(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H48N4O5S/c1-7-24(4)30(33-29(37)22-34(5)6)31(38)32-27(20-25-14-10-8-11-15-25)28(36)21-35(19-18-23(2)3)41(39,40)26-16-12-9-13-17-26/h8-17,23-24,27-28,30,36H,7,18-22H2,1-6H3,(H,32,38)(H,33,37)/t24?,27-,28+,30-/m0/s1
• InChIKey: UXGYOYFYXAUALL-GQRNRLOLSA-N
• XLogP: 2.90
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide?

The IUPAC name of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide (CID 508311) is (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide is CCC(C)[C@H](NC(=O)CN(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide?

The InChIKey is UXGYOYFYXAUALL-GQRNRLOLSA-N. The full InChI is InChI=1S/C31H48N4O5S/c1-7-24(4)30(33-29(37)22-34(5)6)31(38)32-27(20-25-14-10-8-11-15-25)28(36)21-35(19-18-23(2)3)41(39,40)26-16-12-9-13-17-26/h8-17,23-24,27-28,30,36H,7,18-22H2,1-6H3,(H,32,38)(H,33,37)/t24?,27-,28+,30-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide?

(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide has a molecular weight of 588.82 g/mol, XLogP of 2.90, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 508311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).