3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid

C28H39N5O6 — CID 70086070

About 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid

3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 70086070) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid
• PubChem CID: 70086070
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid
• SMILES: COc1cc(CC(=O)CNCCCN(C)C(=O)N(C)C(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H39N5O6/c1-19-9-6-7-10-23(19)30-27(37)31-24-12-11-21(17-25(24)39-5)16-22(34)18-29-13-8-14-32(3)28(38)33(4)20(2)15-26(35)36/h6-7,9-12,17,20,29H,8,13-16,18H2,1-5H3,(H,35,36)(H2,30,31,37)
• InChIKey: IOAIDDKBKFJUMN-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid?

The IUPAC name of 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid (CID 70086070) is 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid.

What is the SMILES notation for 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid?

The canonical SMILES for 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid is COc1cc(CC(=O)CNCCCN(C)C(=O)N(C)C(C)CC(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid?

The InChIKey is IOAIDDKBKFJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-19-9-6-7-10-23(19)30-27(37)31-24-12-11-21(17-25(24)39-5)16-22(34)18-29-13-8-14-32(3)28(38)33(4)20(2)15-26(35)36/h6-7,9-12,17,20,29H,8,13-16,18H2,1-5H3,(H,35,36)(H2,30,31,37).

What are the key properties of 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid?

3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 541.65 g/mol, XLogP of 3.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 70086070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).