4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

C42H43ClFN7O7 — CID 157499787

About 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 157499787) has the molecular formula C42H43ClFN7O7 and a molecular weight of 812.30 g/mol. Its IUPAC name is 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 157499787
• Molecular Formula: C42H43ClFN7O7
• Molecular Weight: 812.30 g/mol
• Exact Mass: 811.29
• IUPAC Name: 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: NCCCC[C@H](CC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O
• InChI: InChI=1S/C42H43ClFN7O7/c43-35-12-13-36(51-25-46-47-48-51)34(39(35)44)11-14-38(54)50-21-17-32-31(5-3-6-33(32)40(50)37(53)22-26-7-9-28(10-8-26)41(55)56)27-15-19-49(20-16-27)24-30(52)23-29(42(57)58)4-1-2-18-45/h3,5-15,25,29,40H,1-2,4,16-24,45H2,(H,55,56)(H,57,58)/b14-11+/t29-,40+/m1/s1
• InChIKey: VXNNNOIIMSYSKX-UPQBVTSUSA-N
• XLogP: 4.98
• TPSA: 201.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.30
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 157499787) is 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is NCCCC[C@H](CC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Cc2ccc(C(=O)O)cc2)CC1)C(=O)O.

What is the InChIKey of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is VXNNNOIIMSYSKX-UPQBVTSUSA-N. The full InChI is InChI=1S/C42H43ClFN7O7/c43-35-12-13-36(51-25-46-47-48-51)34(39(35)44)11-14-38(54)50-21-17-32-31(5-3-6-33(32)40(50)37(53)22-26-7-9-28(10-8-26)41(55)56)27-15-19-49(20-16-27)24-30(52)23-29(42(57)58)4-1-2-18-45/h3,5-15,25,29,40H,1-2,4,16-24,45H2,(H,55,56)(H,57,58)/b14-11+/t29-,40+/m1/s1.

What are the key properties of 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 812.30 g/mol, XLogP of 4.98, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S)-5-[1-[(4R)-8-amino-4-carboxy-2-oxooctyl]-3,6-dihydro-2H-pyridin-4-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 157499787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).