3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid

C34H34ClN3O3 — CID 143957097

IUPAC3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C1=CCCc2nc(-c3ccc[nH]3)ccc21)c1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN3O3/c1-2-5-26(22-9-11-24(12-10-22)34(41)37-21-19-32(39)40)33(23-13-15-25(35)16-14-23)28-6-3-7-29-27(28)17-18-31(38-29)30-8-4-20-36-30/h4,6,8-18,20,26,33,36H,2-3,5,7,19,21H2,1H3,(H,37,41)(H,39,40)/t26-,33?/m1/s1
InChIKeyUSBYGRXXJOPHCW-UOQVMRJOSA-N
MW568.12 g/mol
LogP7.63
Rot. Bonds11

About 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 143957097) has the molecular formula C34H34ClN3O3 and a molecular weight of 568.12 g/mol. Its IUPAC name is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID143957097
Molecular FormulaC34H34ClN3O3
Molecular Weight568.12 g/mol
Exact Mass567.23
IUPAC Name3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C1=CCCc2nc(-c3ccc[nH]3)ccc21)c1ccc(Cl)cc1
InChIInChI=1S/C34H34ClN3O3/c1-2-5-26(22-9-11-24(12-10-22)34(41)37-21-19-32(39)40)33(23-13-15-25(35)16-14-23)28-6-3-7-29-27(28)17-18-31(38-29)30-8-4-20-36-30/h4,6,8-18,20,26,33,36H,2-3,5,7,19,21H2,1H3,(H,37,41)(H,39,40)/t26-,33?/m1/s1
InChIKeyUSBYGRXXJOPHCW-UOQVMRJOSA-N
XLogP7.63
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]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 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid (CID 143957097) is 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C1=CCCc2nc(-c3ccc[nH]3)ccc21)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is USBYGRXXJOPHCW-UOQVMRJOSA-N. The full InChI is InChI=1S/C34H34ClN3O3/c1-2-5-26(22-9-11-24(12-10-22)34(41)37-21-19-32(39)40)33(23-13-15-25(35)16-14-23)28-6-3-7-29-27(28)17-18-31(38-29)30-8-4-20-36-30/h4,6,8-18,20,26,33,36H,2-3,5,7,19,21H2,1H3,(H,37,41)(H,39,40)/t26-,33?/m1/s1.
What are the key properties of 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 568.12 g/mol, XLogP of 7.63, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(1H-pyrrol-2-yl)-7,8-dihydroquinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).