(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid

C29H30ClFN2O6 — CID 23004213

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid (PubChem CID 23004213) has the molecular formula C29H30ClFN2O6 and a molecular weight of 557.02 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
• PubChem CID: 23004213
• Molecular Formula: C29H30ClFN2O6
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.18
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid
• SMILES: CCCC[C@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1cc(C)cc(Cc2c(F)cccc2Cl)c1=O
• InChI: InChI=1S/C29H30ClFN2O6/c1-3-4-8-24(28(36)32-23(14-27(34)35)18-9-10-25-26(13-18)39-16-38-25)33-15-17(2)11-19(29(33)37)12-20-21(30)6-5-7-22(20)31/h5-7,9-11,13,15,23-24H,3-4,8,12,14,16H2,1-2H3,(H,32,36)(H,34,35)/t23-,24+/m0/s1
• InChIKey: ZMYSOPCVPLSSQI-BJKOFHAPSA-N
• XLogP: 5.33
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid (CID 23004213) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid is CCCC[C@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1cc(C)cc(Cc2c(F)cccc2Cl)c1=O.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?

The InChIKey is ZMYSOPCVPLSSQI-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H30ClFN2O6/c1-3-4-8-24(28(36)32-23(14-27(34)35)18-9-10-25-26(13-18)39-16-38-25)33-15-17(2)11-19(29(33)37)12-20-21(30)6-5-7-22(20)31/h5-7,9-11,13,15,23-24H,3-4,8,12,14,16H2,1-2H3,(H,32,36)(H,34,35)/t23-,24+/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid has a molecular weight of 557.02 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 23004213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).