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

C34H38N2O7 — CID 58545669

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

(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 58545669) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 58545669
• Molecular Formula: C34H38N2O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.27
• IUPAC Name: (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C34H38N2O7/c1-2-3-4-5-6-21-42-28-19-13-26(14-20-28)34(41)43-29-17-7-23(8-18-29)22-30(33(39)40)36-32(38)25-11-15-27(16-12-25)35-31(37)24-9-10-24/h7-8,11-20,24,30H,2-6,9-10,21-22H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t30-/m0/s1
• InChIKey: DNQYNKYNTMLWAA-PMERELPUSA-N
• XLogP: 6.03
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.03
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)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 58545669) is (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)C4CC4)cc3)C(=O)O)cc2)cc1.

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

The InChIKey is DNQYNKYNTMLWAA-PMERELPUSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-2-3-4-5-6-21-42-28-19-13-26(14-20-28)34(41)43-29-17-7-23(8-18-29)22-30(33(39)40)36-32(38)25-11-15-27(16-12-25)35-31(37)24-9-10-24/h7-8,11-20,24,30H,2-6,9-10,21-22H2,1H3,(H,35,37)(H,36,38)(H,39,40)/t30-/m0/s1.

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

(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 586.69 g/mol, XLogP of 6.03, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 58545669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).