6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid

C31H36ClN3O6S — CID 157269748

About 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid

6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid (PubChem CID 157269748) has the molecular formula C31H36ClN3O6S and a molecular weight of 614.16 g/mol. Its IUPAC name is 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid
• PubChem CID: 157269748
• Molecular Formula: C31H36ClN3O6S
• Molecular Weight: 614.16 g/mol
• Exact Mass: 613.20
• IUPAC Name: 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid
• SMILES: Cc1cnccc1-c1cccc([C@H](C)N(CCCC(=O)NCCC(=O)CCC(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1
• InChI: InChI=1S/C31H36ClN3O6S/c1-21-20-33-16-15-27(21)25-8-4-7-24(19-25)23(3)35(42(40,41)29-10-5-9-28(32)22(29)2)18-6-11-30(37)34-17-14-26(36)12-13-31(38)39/h4-5,7-10,15-16,19-20,23H,6,11-14,17-18H2,1-3H3,(H,34,37)(H,38,39)/t23-/m0/s1
• InChIKey: AYKAAPOUHNXPHQ-QHCPKHFHSA-N
• XLogP: 5.49
• TPSA: 133.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.16
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid?

The IUPAC name of 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid (CID 157269748) is 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid.

What is the SMILES notation for 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid?

The canonical SMILES for 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid is Cc1cnccc1-c1cccc([C@H](C)N(CCCC(=O)NCCC(=O)CCC(=O)O)S(=O)(=O)c2cccc(Cl)c2C)c1.

What is the InChIKey of 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid?

The InChIKey is AYKAAPOUHNXPHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H36ClN3O6S/c1-21-20-33-16-15-27(21)25-8-4-7-24(19-25)23(3)35(42(40,41)29-10-5-9-28(32)22(29)2)18-6-11-30(37)34-17-14-26(36)12-13-31(38)39/h4-5,7-10,15-16,19-20,23H,6,11-14,17-18H2,1-3H3,(H,34,37)(H,38,39)/t23-/m0/s1.

What are the key properties of 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid?

6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid has a molecular weight of 614.16 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3-chloro-2-methylphenyl)sulfonyl-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]amino]butanoylamino]-4-oxohexanoic acid is sourced from PubChem (CID 157269748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).