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

C45H46N2O8 — CID 54765154

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

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 54765154) has the molecular formula C45H46N2O8 and a molecular weight of 742.87 g/mol. Its IUPAC name is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 54765154
• Molecular Formula: C45H46N2O8
• Molecular Weight: 742.87 g/mol
• Exact Mass: 742.33
• IUPAC Name: (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C45H46N2O8/c1-2-3-4-5-9-28-53-38-26-18-36(19-27-38)45(52)55-40-24-14-32(15-25-40)29-41(44(50)51)47-43(49)35-16-20-37(21-17-35)46-42(48)30-33-12-22-39(23-13-33)54-31-34-10-7-6-8-11-34/h6-8,10-27,41H,2-5,9,28-31H2,1H3,(H,46,48)(H,47,49)(H,50,51)/t41-/m0/s1
• InChIKey: ACIKHINVAHVDRR-RWYGWLOXSA-N
• XLogP: 8.44
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.87
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid (CID 54765154) is (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)cc3)C(=O)O)cc2)cc1.

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

The InChIKey is ACIKHINVAHVDRR-RWYGWLOXSA-N. The full InChI is InChI=1S/C45H46N2O8/c1-2-3-4-5-9-28-53-38-26-18-36(19-27-38)45(52)55-40-24-14-32(15-25-40)29-41(44(50)51)47-43(49)35-16-20-37(21-17-35)46-42(48)30-33-12-22-39(23-13-33)54-31-34-10-7-6-8-11-34/h6-8,10-27,41H,2-5,9,28-31H2,1H3,(H,46,48)(H,47,49)(H,50,51)/t41-/m0/s1.

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

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 742.87 g/mol, XLogP of 8.44, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 54765154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).