3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

C38H37N5O5 — CID 23934756

About 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid

3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 23934756) has the molecular formula C38H37N5O5 and a molecular weight of 643.74 g/mol. Its IUPAC name is 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• PubChem CID: 23934756
• Molecular Formula: C38H37N5O5
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.28
• IUPAC Name: 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)c4ccc(C#N)cc4)CC3)c(NC(=O)Cc3ccccc3)c2)cc1
• InChI: InChI=1S/C38H37N5O5/c1-26-8-12-29(13-9-26)32(24-36(45)46)41-37(47)31-16-17-34(33(23-31)40-35(44)22-27-6-3-2-4-7-27)42-18-5-19-43(21-20-42)38(48)30-14-10-28(25-39)11-15-30/h2-4,6-17,23,32H,5,18-22,24H2,1H3,(H,40,44)(H,41,47)(H,45,46)
• InChIKey: HWECGTFJVAYVJL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 142.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The IUPAC name of 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid (CID 23934756) is 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The canonical SMILES for 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2ccc(N3CCCN(C(=O)c4ccc(C#N)cc4)CC3)c(NC(=O)Cc3ccccc3)c2)cc1.

What is the InChIKey of 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

The InChIKey is HWECGTFJVAYVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5/c1-26-8-12-29(13-9-26)32(24-36(45)46)41-37(47)31-16-17-34(33(23-31)40-35(44)22-27-6-3-2-4-7-27)42-18-5-19-43(21-20-42)38(48)30-14-10-28(25-39)11-15-30/h2-4,6-17,23,32H,5,18-22,24H2,1H3,(H,40,44)(H,41,47)(H,45,46).

What are the key properties of 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid?

3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 643.74 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 23934756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).