4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid

C42H34ClN5O9 — CID 158924942

About 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid

4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 158924942) has the molecular formula C42H34ClN5O9 and a molecular weight of 788.21 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
• PubChem CID: 158924942
• Molecular Formula: C42H34ClN5O9
• Molecular Weight: 788.21 g/mol
• Exact Mass: 787.20
• IUPAC Name: 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
• SMILES: Cc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(Cl)nc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C42H34ClN5O9/c1-22-32(14-12-30(37(22)51)41(55)48-33-15-13-31(42(56)57)38(52)23(33)2)47-39(53)26-7-10-29(11-8-26)46-40(54)27(17-18-44)20-35(50)25-5-3-24(4-6-25)19-34(49)28-9-16-36(43)45-21-28/h3-16,21,27,51-52H,17,19-20H2,1-2H3,(H,46,54)(H,47,53)(H,48,55)(H,56,57)
• InChIKey: JIHWRPFCEFUGHP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 235.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.21
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?

The IUPAC name of 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid (CID 158924942) is 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid.

What is the SMILES notation for 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?

The canonical SMILES for 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid is Cc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)CC(=O)c4ccc(CC(=O)c5ccc(Cl)nc5)cc4)cc3)c(C)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?

The InChIKey is JIHWRPFCEFUGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34ClN5O9/c1-22-32(14-12-30(37(22)51)41(55)48-33-15-13-31(42(56)57)38(52)23(33)2)47-39(53)26-7-10-29(11-8-26)46-40(54)27(17-18-44)20-35(50)25-5-3-24(4-6-25)19-34(49)28-9-16-36(43)45-21-28/h3-16,21,27,51-52H,17,19-20H2,1-2H3,(H,46,54)(H,47,53)(H,48,55)(H,56,57).

What are the key properties of 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?

4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 788.21 g/mol, XLogP of 7.13, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 158924942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).