(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid

C32H32ClN5O8 — CID 121246116

IUPAC(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)OC[C@H](NC(=O)C2CCCN2)C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C32H32ClN5O8/c1-3-26(38-16-27(45-2)23(14-28(38)39)22-13-20(33)9-6-19(22)15-34)30(41)36-21-10-7-18(8-11-21)32(44)46-17-25(31(42)43)37-29(40)24-5-4-12-35-24/h6-11,13-14,16,24-26,35H,3-5,12,17H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t24?,25-,26?/m0/s1
InChIKeyIVSSAERWKSZGKV-JNLGVIEDSA-N
MW650.09 g/mol
LogP3.12
Rot. Bonds12

About (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid

(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid (PubChem CID 121246116) has the molecular formula C32H32ClN5O8 and a molecular weight of 650.09 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-(pyrrolidine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
PubChem CID121246116
Molecular FormulaC32H32ClN5O8
Molecular Weight650.09 g/mol
Exact Mass649.19
IUPAC Name(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid
SMILESCCC(C(=O)Nc1ccc(C(=O)OC[C@H](NC(=O)C2CCCN2)C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIInChI=1S/C32H32ClN5O8/c1-3-26(38-16-27(45-2)23(14-28(38)39)22-13-20(33)9-6-19(22)15-34)30(41)36-21-10-7-18(8-11-21)32(44)46-17-25(31(42)43)37-29(40)24-5-4-12-35-24/h6-11,13-14,16,24-26,35H,3-5,12,17H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t24?,25-,26?/m0/s1
InChIKeyIVSSAERWKSZGKV-JNLGVIEDSA-N
XLogP3.12
TPSA188.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.09
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(pyrrolidine-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid (CID 121246116) is (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid.
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-(pyrrolidine-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid is CCC(C(=O)Nc1ccc(C(=O)OC[C@H](NC(=O)C2CCCN2)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-(pyrrolidine-2-carbonylamino)propanoic acid?
The InChIKey is IVSSAERWKSZGKV-JNLGVIEDSA-N. The full InChI is InChI=1S/C32H32ClN5O8/c1-3-26(38-16-27(45-2)23(14-28(38)39)22-13-20(33)9-6-19(22)15-34)30(41)36-21-10-7-18(8-11-21)32(44)46-17-25(31(42)43)37-29(40)24-5-4-12-35-24/h6-11,13-14,16,24-26,35H,3-5,12,17H2,1-2H3,(H,36,41)(H,37,40)(H,42,43)/t24?,25-,26?/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-(pyrrolidine-2-carbonylamino)propanoic acid?
(2S)-3-[4-[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]butanoylamino]benzoyl]oxy-2-(pyrrolidine-2-carbonylamino)propanoic acid has a molecular weight of 650.09 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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-(pyrrolidine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 121246116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).