3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid

C28H32N4O5 — CID 70089637

About 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid

3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid (PubChem CID 70089637) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid
• PubChem CID: 70089637
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid
• SMILES: COc1cc(C(C)(NC(C)=O)C2=CC=CN(CCC(=O)O)C=C2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H32N4O5/c1-19-8-5-6-10-23(19)29-27(36)30-24-12-11-22(18-25(24)37-4)28(3,31-20(2)33)21-9-7-15-32(16-13-21)17-14-26(34)35/h5-13,15-16,18H,14,17H2,1-4H3,(H,31,33)(H,34,35)(H2,29,30,36)
• InChIKey: GCCLRJVTJMEFPV-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid (CID 70089637) is 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid?

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

What is the InChIKey of 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid?

The InChIKey is GCCLRJVTJMEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-19-8-5-6-10-23(19)29-27(36)30-24-12-11-22(18-25(24)37-4)28(3,31-20(2)33)21-9-7-15-32(16-13-21)17-14-26(34)35/h5-13,15-16,18H,14,17H2,1-4H3,(H,31,33)(H,34,35)(H2,29,30,36).

What are the key properties of 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid?

3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]propanoic acid is sourced from PubChem (CID 70089637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).