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

C30H36N4O5 — CID 70090775

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

4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid (PubChem CID 70090775) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid
• PubChem CID: 70090775
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: 4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid
• SMILES: COc1cc(C(C)(NC(C)=O)C2=CC=CN(CC(C)CC(=O)O)C=C2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C30H36N4O5/c1-20(17-28(36)37)19-34-15-8-10-23(14-16-34)30(4,33-22(3)35)24-12-13-26(27(18-24)39-5)32-29(38)31-25-11-7-6-9-21(25)2/h6-16,18,20H,17,19H2,1-5H3,(H,33,35)(H,36,37)(H2,31,32,38)
• InChIKey: VPGBVPVUILWJFO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid (CID 70090775) is 4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid.

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

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

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

The InChIKey is VPGBVPVUILWJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20(17-28(36)37)19-34-15-8-10-23(14-16-34)30(4,33-22(3)35)24-12-13-26(27(18-24)39-5)32-29(38)31-25-11-7-6-9-21(25)2/h6-16,18,20H,17,19H2,1-5H3,(H,33,35)(H,36,37)(H2,31,32,38).

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

4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid has a molecular weight of 532.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-acetamido-1-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]ethyl]azepin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 70090775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).