4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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

C40H41ClFN9O7 — CID 139550758

About 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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 139550758) has the molecular formula C40H41ClFN9O7 and a molecular weight of 814.27 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-[(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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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: 139550758
• Molecular Formula: C40H41ClFN9O7
• Molecular Weight: 814.27 g/mol
• Exact Mass: 813.28
• IUPAC Name: 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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](CCCCNC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1)C(=O)O
• InChI: InChI=1S/C40H41ClFN9O7/c41-31-12-13-33(51-23-45-47-48-51)30(36(31)42)11-14-35(53)50-21-17-28-27(4-3-5-29(28)37(50)38(54)46-26-9-7-25(8-10-26)39(55)56)24-15-19-49(20-16-24)22-34(52)44-18-2-1-6-32(43)40(57)58/h3-5,7-15,23,32,37H,1-2,6,16-22,43H2,(H,44,52)(H,46,54)(H,55,56)(H,57,58)/b14-11+/t32-,37-/m0/s1
• InChIKey: XSCLGWXUMFQZKR-XKSHUSJSSA-N
• XLogP: 3.72
• TPSA: 225.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.27
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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 139550758) is 4-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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](CCCCNC(=O)CN1CC=C(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[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-[(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 XSCLGWXUMFQZKR-XKSHUSJSSA-N. The full InChI is InChI=1S/C40H41ClFN9O7/c41-31-12-13-33(51-23-45-47-48-51)30(36(31)42)11-14-35(53)50-21-17-28-27(4-3-5-29(28)37(50)38(54)46-26-9-7-25(8-10-26)39(55)56)24-15-19-49(20-16-24)22-34(52)44-18-2-1-6-32(43)40(57)58/h3-5,7-15,23,32,37H,1-2,6,16-22,43H2,(H,44,52)(H,46,54)(H,55,56)(H,57,58)/b14-11+/t32-,37-/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-[(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-[[(1S)-5-[1-[2-[[(5S)-5-amino-5-carboxypentyl]amino]-2-oxoethyl]-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 814.27 g/mol, XLogP of 3.72, 15 rotatable bonds, 5 hydrogen bond donors, and 11 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-[(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 139550758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).