(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C28H21Cl3N4O6S — CID 69374275

About (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 69374275) has the molecular formula C28H21Cl3N4O6S and a molecular weight of 647.92 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
• PubChem CID: 69374275
• Molecular Formula: C28H21Cl3N4O6S
• Molecular Weight: 647.92 g/mol
• Exact Mass: 646.02
• IUPAC Name: (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
• SMILES: O=C(Nc1cccnc1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C28H21Cl3N4O6S/c29-17-8-12-19(13-9-17)42(40,41)26-22(5-2-14-32-26)34-28(39)35-23(27(37)38)15-16-6-10-18(11-7-16)33-25(36)24-20(30)3-1-4-21(24)31/h1-14,23H,15H2,(H,33,36)(H,37,38)(H2,34,35,39)/t23-/m0/s1
• InChIKey: IOQYTEZICRUWRA-QHCPKHFHSA-N
• XLogP: 5.94
• TPSA: 154.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 69374275) is (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is O=C(Nc1cccnc1S(=O)(=O)c1ccc(Cl)cc1)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?

The InChIKey is IOQYTEZICRUWRA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H21Cl3N4O6S/c29-17-8-12-19(13-9-17)42(40,41)26-22(5-2-14-32-26)34-28(39)35-23(27(37)38)15-16-6-10-18(11-7-16)33-25(36)24-20(30)3-1-4-21(24)31/h1-14,23H,15H2,(H,33,36)(H,37,38)(H2,34,35,39)/t23-/m0/s1.

What are the key properties of (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?

(2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 647.92 g/mol, XLogP of 5.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(4-chlorophenyl)sulfonyl-3-pyridinyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 69374275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).