(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

C31H36ClFN2O5 — CID 10281482

About (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid

(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 10281482) has the molecular formula C31H36ClFN2O5 and a molecular weight of 571.09 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
• PubChem CID: 10281482
• Molecular Formula: C31H36ClFN2O5
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.23
• IUPAC Name: (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid
• SMILES: CCCCC(C(=O)N[C@@H](CC(=O)O)c1cccc(OC(C)C)c1)n1cc(C)cc(Cc2ccc(F)cc2Cl)c1=O
• InChI: InChI=1S/C31H36ClFN2O5/c1-5-6-10-28(30(38)34-27(17-29(36)37)22-8-7-9-25(15-22)40-19(2)3)35-18-20(4)13-23(31(35)39)14-21-11-12-24(33)16-26(21)32/h7-9,11-13,15-16,18-19,27-28H,5-6,10,14,17H2,1-4H3,(H,34,38)(H,36,37)/t27-,28?/m0/s1
• InChIKey: VQMKGYVLTYWDAZ-MBMZGMDYSA-N
• XLogP: 6.39
• TPSA: 97.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid (CID 10281482) is (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid.

What is the SMILES notation for (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?

The canonical SMILES for (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is CCCCC(C(=O)N[C@@H](CC(=O)O)c1cccc(OC(C)C)c1)n1cc(C)cc(Cc2ccc(F)cc2Cl)c1=O.

What is the InChIKey of (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?

The InChIKey is VQMKGYVLTYWDAZ-MBMZGMDYSA-N. The full InChI is InChI=1S/C31H36ClFN2O5/c1-5-6-10-28(30(38)34-27(17-29(36)37)22-8-7-9-25(15-22)40-19(2)3)35-18-20(4)13-23(31(35)39)14-21-11-12-24(33)16-26(21)32/h7-9,11-13,15-16,18-19,27-28H,5-6,10,14,17H2,1-4H3,(H,34,38)(H,36,37)/t27-,28?/m0/s1.

What are the key properties of (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid?

(3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 571.09 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[3-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoylamino]-3-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 10281482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).