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

C37H34ClFN8O7 — CID 139550801

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

4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 139550801) has the molecular formula C37H34ClFN8O7 and a molecular weight of 757.18 g/mol. Its IUPAC name is 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 139550801
• Molecular Formula: C37H34ClFN8O7
• Molecular Weight: 757.18 g/mol
• Exact Mass: 756.22
• IUPAC Name: 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: N[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O
• InChI: InChI=1S/C37H34ClFN8O7/c38-28-9-11-30(47-20-41-43-44-47)27(33(28)39)8-12-32(49)46-19-16-25-24(21-14-17-45(18-15-21)31(48)13-10-29(40)37(53)54)2-1-3-26(25)34(46)35(50)42-23-6-4-22(5-7-23)36(51)52/h1-9,11-12,14,20,29,34H,10,13,15-19,40H2,(H,42,50)(H,51,52)(H,53,54)/b12-8+/t29-,34?/m0/s1
• InChIKey: AYSNFMNGHODPGZ-KIBSTZGPSA-N
• XLogP: 3.74
• TPSA: 213.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.18
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid (CID 139550801) is 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid is N[C@@H](CCC(=O)N1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O.

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

The InChIKey is AYSNFMNGHODPGZ-KIBSTZGPSA-N. The full InChI is InChI=1S/C37H34ClFN8O7/c38-28-9-11-30(47-20-41-43-44-47)27(33(28)39)8-12-32(49)46-19-16-25-24(21-14-17-45(18-15-21)31(48)13-10-29(40)37(53)54)2-1-3-26(25)34(46)35(50)42-23-6-4-22(5-7-23)36(51)52/h1-9,11-12,14,20,29,34H,10,13,15-19,40H2,(H,42,50)(H,51,52)(H,53,54)/b12-8+/t29-,34?/m0/s1.

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

4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 757.18 g/mol, XLogP of 3.74, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-[(4S)-4-amino-4-carboxybutanoyl]-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-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 139550801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).