N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C35H41N5O6S — CID 54127415

About N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 54127415) has the molecular formula C35H41N5O6S and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• PubChem CID: 54127415
• Molecular Formula: C35H41N5O6S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.28
• IUPAC Name: N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
• SMILES: CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31?,32+/m0/s1
• InChIKey: NRYPFPIXIULNBI-HRFHJXJKSA-N
• XLogP: 3.03
• TPSA: 171.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 54127415) is N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

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

The canonical SMILES for N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)S(=O)(=O)c1ccccc1.

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

The InChIKey is NRYPFPIXIULNBI-HRFHJXJKSA-N. The full InChI is InChI=1S/C35H41N5O6S/c1-24(2)19-20-40(47(45,46)27-14-7-4-8-15-27)23-32(41)30(21-25-11-5-3-6-12-25)38-35(44)31(22-33(36)42)39-34(43)29-18-17-26-13-9-10-16-28(26)37-29/h3-18,24,30-32,41H,19-23H2,1-2H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31?,32+/m0/s1.

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

N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 659.81 g/mol, XLogP of 3.03, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 54127415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).