4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid

C40H42ClFN6O8 — CID 139550797

About 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 139550797) has the molecular formula C40H42ClFN6O8 and a molecular weight of 789.26 g/mol. Its IUPAC name is 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 139550797
• Molecular Formula: C40H42ClFN6O8
• Molecular Weight: 789.26 g/mol
• Exact Mass: 788.27
• IUPAC Name: 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: N[C@@H](CCCCNC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(c4cccc(Cl)c4F)=NO2)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O
• InChI: InChI=1S/C40H42ClFN6O8/c41-30-8-4-7-29(35(30)42)32-21-33(56-46-32)38(51)48-20-16-27-26(5-3-6-28(27)36(48)37(50)45-25-12-10-24(11-13-25)39(52)53)23-14-18-47(19-15-23)22-34(49)44-17-2-1-9-31(43)40(54)55/h3-8,10-14,31,33,36H,1-2,9,15-22,43H2,(H,44,49)(H,45,50)(H,52,53)(H,54,55)/t31-,33+,36-/m0/s1
• InChIKey: CXXTXQGAYWDPOM-ZYPDKHHRSA-N
• XLogP: 4.22
• TPSA: 203.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.26
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139550797) is 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid is N[C@@H](CCCCNC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)[C@H]2CC(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-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is CXXTXQGAYWDPOM-ZYPDKHHRSA-N. The full InChI is InChI=1S/C40H42ClFN6O8/c41-30-8-4-7-29(35(30)42)32-21-33(56-46-32)38(51)48-20-16-27-26(5-3-6-28(27)36(48)37(50)45-25-12-10-24(11-13-25)39(52)53)23-14-18-47(19-15-23)22-34(49)44-17-2-1-9-31(43)40(54)55/h3-8,10-14,31,33,36H,1-2,9,15-22,43H2,(H,44,49)(H,45,50)(H,52,53)(H,54,55)/t31-,33+,36-/m0/s1.

What are the key properties of 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 789.26 g/mol, XLogP of 4.22, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139550797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).