2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid

C41H45N3O9 — CID 58545901

About 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid (PubChem CID 58545901) has the molecular formula C41H45N3O9 and a molecular weight of 723.82 g/mol. Its IUPAC name is 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
• PubChem CID: 58545901
• Molecular Formula: C41H45N3O9
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.32
• IUPAC Name: 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)NCC(=O)O)cc2)cc1
• InChI: InChI=1S/C41H45N3O9/c1-2-3-4-5-9-24-52-34-22-16-32(17-23-34)41(50)53-35-20-12-29(13-21-35)25-36(40(49)42-26-38(46)47)44-39(48)31-14-18-33(19-15-31)43-37(45)28-51-27-30-10-7-6-8-11-30/h6-8,10-23,36H,2-5,9,24-28H2,1H3,(H,42,49)(H,43,45)(H,44,48)(H,46,47)/t36-/m0/s1
• InChIKey: LHVGFEFTIASVLR-BHVANESWSA-N
• XLogP: 5.95
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid (CID 58545901) is 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)NCC(=O)O)cc2)cc1.

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

The InChIKey is LHVGFEFTIASVLR-BHVANESWSA-N. The full InChI is InChI=1S/C41H45N3O9/c1-2-3-4-5-9-24-52-34-22-16-32(17-23-34)41(50)53-35-20-12-29(13-21-35)25-36(40(49)42-26-38(46)47)44-39(48)31-14-18-33(19-15-31)43-37(45)28-51-27-30-10-7-6-8-11-30/h6-8,10-23,36H,2-5,9,24-28H2,1H3,(H,42,49)(H,43,45)(H,44,48)(H,46,47)/t36-/m0/s1.

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

2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 723.82 g/mol, XLogP of 5.95, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 58545901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).