2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C40H42N6O7 — CID 89285175

About 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89285175) has the molecular formula C40H42N6O7 and a molecular weight of 718.81 g/mol. Its IUPAC name is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 89285175
• Molecular Formula: C40H42N6O7
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.31
• IUPAC Name: 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5nnnc5C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H42N6O7/c1-3-4-5-6-7-24-52-35-22-14-32(15-23-35)40(51)53-36-20-10-30(11-21-36)26-45(27-38(48)49)39(50)31-12-16-33(17-13-31)41-37(47)25-29-8-18-34(19-9-29)46-28(2)42-43-44-46/h8-23H,3-7,24-27H2,1-2H3,(H,41,47)(H,48,49)
• InChIKey: IIRYDDSYRCXROP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 165.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89285175) is 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5nnnc5C)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is IIRYDDSYRCXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6O7/c1-3-4-5-6-7-24-52-35-22-14-32(15-23-35)40(51)53-36-20-10-30(11-21-36)26-45(27-38(48)49)39(50)31-12-16-33(17-13-31)41-37(47)25-29-8-18-34(19-9-29)46-28(2)42-43-44-46/h8-23H,3-7,24-27H2,1-2H3,(H,41,47)(H,48,49).

What are the key properties of 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 718.81 g/mol, XLogP of 6.45, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89285175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).