4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C38H36ClFN4O8 — CID 161285669

IUPAC4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C38H36ClFN4O8/c39-28-6-2-5-27(34(28)40)30-20-32(52-42-30)37(49)44-18-15-25-24(22-13-16-43(17-14-22)36(48)29(41)11-12-33(46)47)3-1-4-26(25)35(44)31(45)19-21-7-9-23(10-8-21)38(50)51/h1-10,13,29,32,35H,11-12,14-20,41H2,(H,46,47)(H,50,51)/t29-,32?,35?/m0/s1
InChIKeyJFLPANHODKVAHN-STPVNRCPSA-N
MW731.18 g/mol
LogP4.42
Rot. Bonds11

About 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 161285669) has the molecular formula C38H36ClFN4O8 and a molecular weight of 731.18 g/mol. Its IUPAC name is 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
PubChem CID161285669
Molecular FormulaC38H36ClFN4O8
Molecular Weight731.18 g/mol
Exact Mass730.22
IUPAC Name4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C38H36ClFN4O8/c39-28-6-2-5-27(34(28)40)30-20-32(52-42-30)37(49)44-18-15-25-24(22-13-16-43(17-14-22)36(48)29(41)11-12-33(46)47)3-1-4-26(25)35(44)31(45)19-21-7-9-23(10-8-21)38(50)51/h1-10,13,29,32,35H,11-12,14-20,41H2,(H,46,47)(H,50,51)/t29-,32?,35?/m0/s1
InChIKeyJFLPANHODKVAHN-STPVNRCPSA-N
XLogP4.42
TPSA179.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.18
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 161285669) is 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is N[C@@H](CCC(=O)O)C(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)C3C(=O)Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
The InChIKey is JFLPANHODKVAHN-STPVNRCPSA-N. The full InChI is InChI=1S/C38H36ClFN4O8/c39-28-6-2-5-27(34(28)40)30-20-32(52-42-30)37(49)44-18-15-25-24(22-13-16-43(17-14-22)36(48)29(41)11-12-33(46)47)3-1-4-26(25)35(44)31(45)19-21-7-9-23(10-8-21)38(50)51/h1-10,13,29,32,35H,11-12,14-20,41H2,(H,46,47)(H,50,51)/t29-,32?,35?/m0/s1.
What are the key properties of 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?
4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 731.18 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[1-[(2S)-2-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 161285669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).