(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane

C31H34ClN3O7 — CID 145050270

About (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane

(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane (PubChem CID 145050270) has the molecular formula C31H34ClN3O7 and a molecular weight of 596.08 g/mol. Its IUPAC name is (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane
• PubChem CID: 145050270
• Molecular Formula: C31H34ClN3O7
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.21
• IUPAC Name: (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane
• SMILES: CCC.CCC(C(=O)Nc1ccc(C(=O)OC[C@H](C)C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
• InChI: InChI=1S/C28H26ClN3O7.C3H8/c1-4-23(26(34)31-20-9-6-17(7-10-20)28(37)39-15-16(2)27(35)36)32-14-24(38-3)22(12-25(32)33)21-11-19(29)8-5-18(21)13-30;1-3-2/h5-12,14,16,23H,4,15H2,1-3H3,(H,31,34)(H,35,36);3H2,1-2H3/t16-,23?;/m0./s1
• InChIKey: AANPZQONJOUDLU-WFOOPUOOSA-N
• XLogP: 5.93
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane?

The IUPAC name of (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane (CID 145050270) is (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane.

What is the SMILES notation for (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane?

The canonical SMILES for (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane is CCC.CCC(C(=O)Nc1ccc(C(=O)OC[C@H](C)C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O.

What is the InChIKey of (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane?

The InChIKey is AANPZQONJOUDLU-WFOOPUOOSA-N. The full InChI is InChI=1S/C28H26ClN3O7.C3H8/c1-4-23(26(34)31-20-9-6-17(7-10-20)28(37)39-15-16(2)27(35)36)32-14-24(38-3)22(12-25(32)33)21-11-19(29)8-5-18(21)13-30;1-3-2/h5-12,14,16,23H,4,15H2,1-3H3,(H,31,34)(H,35,36);3H2,1-2H3/t16-,23?;/m0./s1.

What are the key properties of (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane?

(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane has a molecular weight of 596.08 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-methylpropanoic acid;propane is sourced from PubChem (CID 145050270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).