3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid

C26H28N4O5 — CID 70076183

About 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid

3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid (PubChem CID 70076183) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid
• PubChem CID: 70076183
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid
• SMILES: COc1cc(N(C(C)=O)C2=C(CCC(=O)O)NC=CC=C2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H28N4O5/c1-17-8-4-5-9-20(17)28-26(34)29-22-12-11-19(16-24(22)35-3)30(18(2)31)23-10-6-7-15-27-21(23)13-14-25(32)33/h4-12,15-16,27H,13-14H2,1-3H3,(H,32,33)(H2,28,29,34)
• InChIKey: DQYHFYYVAUSUBI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid?

The IUPAC name of 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid (CID 70076183) is 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid.

What is the SMILES notation for 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid?

The canonical SMILES for 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid is COc1cc(N(C(C)=O)C2=C(CCC(=O)O)NC=CC=C2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid?

The InChIKey is DQYHFYYVAUSUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-8-4-5-9-20(17)28-26(34)29-22-12-11-19(16-24(22)35-3)30(18(2)31)23-10-6-7-15-27-21(23)13-14-25(32)33/h4-12,15-16,27H,13-14H2,1-3H3,(H,32,33)(H2,28,29,34).

What are the key properties of 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid?

3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]-1H-azepin-2-yl]propanoic acid is sourced from PubChem (CID 70076183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).