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

C38H38F2N2O7 — CID 58545596

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

(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 58545596) has the molecular formula C38H38F2N2O7 and a molecular weight of 672.73 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• PubChem CID: 58545596
• Molecular Formula: C38H38F2N2O7
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.26
• IUPAC Name: (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(F)c4F)cc3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C38H38F2N2O7/c1-2-3-4-5-6-22-48-30-20-14-27(15-21-30)38(47)49-31-18-10-25(11-19-31)23-33(37(45)46)42-36(44)26-12-16-29(17-13-26)41-34(43)24-28-8-7-9-32(39)35(28)40/h7-21,33H,2-6,22-24H2,1H3,(H,41,43)(H,42,44)(H,45,46)/t33-/m0/s1
• InChIKey: KSUSYZSWZVAMMQ-XIFFEERXSA-N
• XLogP: 7.14
• 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	672.73
LogP ≤ 5	7.14
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-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?

The IUPAC name of (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 58545596) is (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4cccc(F)c4F)cc3)C(=O)O)cc2)cc1.

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

The InChIKey is KSUSYZSWZVAMMQ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H38F2N2O7/c1-2-3-4-5-6-22-48-30-20-14-27(15-21-30)38(47)49-31-18-10-25(11-19-31)23-33(37(45)46)42-36(44)26-12-16-29(17-13-26)41-34(43)24-28-8-7-9-32(39)35(28)40/h7-21,33H,2-6,22-24H2,1H3,(H,41,43)(H,42,44)(H,45,46)/t33-/m0/s1.

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

(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 672.73 g/mol, XLogP of 7.14, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 58545596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).