2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid

C40H45N3O7 — CID 89285168

About 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 89285168) has the molecular formula C40H45N3O7 and a molecular weight of 679.81 g/mol. Its IUPAC name is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 89285168
• Molecular Formula: C40H45N3O7
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.33
• IUPAC Name: 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(N(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H45N3O7/c1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46)
• InChIKey: ZYTILAMOTWKLKJ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 89285168) is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

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

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

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

The InChIKey is ZYTILAMOTWKLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O7/c1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46).

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

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 679.81 g/mol, XLogP of 7.23, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89285168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).