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

C37H35ClFN5O8 — CID 139533590

IUPAC4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid
SMILESN[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3N(C=O)c2ccc(C(=O)O)cc2)CC1)C(=O)O
InChIInChI=1S/C37H35ClFN5O8/c38-28-6-2-5-27(33(28)39)30-19-31(52-41-30)35(47)43-18-15-25-24(21-13-16-42(17-14-21)32(46)12-11-29(40)37(50)51)3-1-4-26(25)34(43)44(20-45)23-9-7-22(8-10-23)36(48)49/h1-10,13,20,29,31,34H,11-12,14-19,40H2,(H,48,49)(H,50,51)/t29-,31+,34+/m0/s1
InChIKeyJMYZPWGNPOCIGI-JUERCWOXSA-N
MW732.17 g/mol
LogP4.22
Rot. Bonds11

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

4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid (PubChem CID 139533590) has the molecular formula C37H35ClFN5O8 and a molecular weight of 732.17 g/mol. Its IUPAC name is 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid
PubChem CID139533590
Molecular FormulaC37H35ClFN5O8
Molecular Weight732.17 g/mol
Exact Mass731.22
IUPAC Name4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid
SMILESN[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3N(C=O)c2ccc(C(=O)O)cc2)CC1)C(=O)O
InChIInChI=1S/C37H35ClFN5O8/c38-28-6-2-5-27(33(28)39)30-19-31(52-41-30)35(47)43-18-15-25-24(21-13-16-42(17-14-21)32(46)12-11-29(40)37(50)51)3-1-4-26(25)34(43)44(20-45)23-9-7-22(8-10-23)36(48)49/h1-10,13,20,29,31,34H,11-12,14-19,40H2,(H,48,49)(H,50,51)/t29-,31+,34+/m0/s1
InChIKeyJMYZPWGNPOCIGI-JUERCWOXSA-N
XLogP4.22
TPSA183.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.17
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid?
The IUPAC name of 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid (CID 139533590) is 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid?
The canonical SMILES for 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid is N[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3N(C=O)c2ccc(C(=O)O)cc2)CC1)C(=O)O.
What is the InChIKey of 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid?
The InChIKey is JMYZPWGNPOCIGI-JUERCWOXSA-N. The full InChI is InChI=1S/C37H35ClFN5O8/c38-28-6-2-5-27(33(28)39)30-19-31(52-41-30)35(47)43-18-15-25-24(21-13-16-42(17-14-21)32(46)12-11-29(40)37(50)51)3-1-4-26(25)34(43)44(20-45)23-9-7-22(8-10-23)36(48)49/h1-10,13,20,29,31,34H,11-12,14-19,40H2,(H,48,49)(H,50,51)/t29-,31+,34+/m0/s1.
What are the key properties of 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid?
4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid has a molecular weight of 732.17 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-5-[1-[(4S)-4-amino-4-carboxybutanoyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(5R)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]-formylamino]benzoic acid is sourced from PubChem (CID 139533590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).