4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid

C37H35ClFN5O8 — CID 139533591

About 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 139533591) has the molecular formula C37H35ClFN5O8 and a molecular weight of 732.17 g/mol. Its IUPAC name is 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 139533591
• Molecular Formula: C37H35ClFN5O8
• Molecular Weight: 732.17 g/mol
• Exact Mass: 731.22
• IUPAC Name: 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: NC(CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O
• InChI: InChI=1S/C37H35ClFN5O8/c38-27-6-2-5-26(32(27)39)29-19-30(52-42-29)35(47)44-18-15-24-23(20-13-16-43(17-14-20)31(45)12-11-28(40)37(50)51)3-1-4-25(24)33(44)34(46)41-22-9-7-21(8-10-22)36(48)49/h1-10,13,28,30,33H,11-12,14-19,40H2,(H,41,46)(H,48,49)(H,50,51)/t28?,30?,33-/m0/s1
• InChIKey: FPSABCDYDRTUCR-DPENGREQSA-N
• XLogP: 4.24
• TPSA: 191.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.17
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139533591) is 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid is NC(CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O.

What is the InChIKey of 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is FPSABCDYDRTUCR-DPENGREQSA-N. The full InChI is InChI=1S/C37H35ClFN5O8/c38-27-6-2-5-26(32(27)39)29-19-30(52-42-29)35(47)44-18-15-24-23(20-13-16-43(17-14-20)31(45)12-11-28(40)37(50)51)3-1-4-25(24)33(44)34(46)41-22-9-7-21(8-10-22)36(48)49/h1-10,13,28,30,33H,11-12,14-19,40H2,(H,41,46)(H,48,49)(H,50,51)/t28?,30?,33-/m0/s1.

What are the key properties of 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 732.17 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-5-[1-(4-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-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139533591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).