(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

C26H29ClN4O6S — CID 66768877

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 66768877) has the molecular formula C26H29ClN4O6S and a molecular weight of 561.06 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 66768877
• Molecular Formula: C26H29ClN4O6S
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.15
• IUPAC Name: (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
• SMILES: CCCS(=O)(=O)Nc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)N[C@@H](CC(=O)O)c1ccc(C)cc1
• InChI: InChI=1S/C26H29ClN4O6S/c1-3-14-38(36,37)30-21-12-13-31(16-19-6-4-5-7-20(19)27)25(34)24(21)29-26(35)28-22(15-23(32)33)18-10-8-17(2)9-11-18/h4-13,22,30H,3,14-16H2,1-2H3,(H,32,33)(H2,28,29,35)/t22-/m0/s1
• InChIKey: KZZUQXWEVGKESN-QFIPXVFZSA-N
• XLogP: 4.35
• TPSA: 146.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid (CID 66768877) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is CCCS(=O)(=O)Nc1ccn(Cc2ccccc2Cl)c(=O)c1NC(=O)N[C@@H](CC(=O)O)c1ccc(C)cc1.

What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is KZZUQXWEVGKESN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClN4O6S/c1-3-14-38(36,37)30-21-12-13-31(16-19-6-4-5-7-20(19)27)25(34)24(21)29-26(35)28-22(15-23(32)33)18-10-8-17(2)9-11-18/h4-13,22,30H,3,14-16H2,1-2H3,(H,32,33)(H2,28,29,35)/t22-/m0/s1.

What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid?

(3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 561.06 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-2-oxo-4-(propylsulfonylamino)-3-pyridinyl]carbamoylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 66768877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).