(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid

C40H42N2O7 — CID 58545818

About (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 58545818) has the molecular formula C40H42N2O7 and a molecular weight of 662.78 g/mol. Its IUPAC name is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
• PubChem CID: 58545818
• Molecular Formula: C40H42N2O7
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.30
• IUPAC Name: (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4(c5ccccc5)CC4)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C40H42N2O7/c1-2-3-4-5-9-26-48-33-22-16-30(17-23-33)38(46)49-34-20-12-28(13-21-34)27-35(37(44)45)42-36(43)29-14-18-32(19-15-29)41-39(47)40(24-25-40)31-10-7-6-8-11-31/h6-8,10-23,35H,2-5,9,24-27H2,1H3,(H,41,47)(H,42,43)(H,44,45)/t35-/m0/s1
• InChIKey: RRJBTWZZTDVLOR-DHUJRADRSA-N
• XLogP: 7.35
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid (CID 58545818) is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4(c5ccccc5)CC4)cc3)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?

The InChIKey is RRJBTWZZTDVLOR-DHUJRADRSA-N. The full InChI is InChI=1S/C40H42N2O7/c1-2-3-4-5-9-26-48-33-22-16-30(17-23-33)38(46)49-34-20-12-28(13-21-34)27-35(37(44)45)42-36(43)29-14-18-32(19-15-29)41-39(47)40(24-25-40)31-10-7-6-8-11-31/h6-8,10-23,35H,2-5,9,24-27H2,1H3,(H,41,47)(H,42,43)(H,44,45)/t35-/m0/s1.

What are the key properties of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 662.78 g/mol, XLogP of 7.35, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58545818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).