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

C27H37N5O6 — CID 70137953

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

3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid (PubChem CID 70137953) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid
• PubChem CID: 70137953
• Molecular Formula: C27H37N5O6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid
• SMILES: COc1cc(CC(=O)CNCCCN(C)C(=O)N(C)CCC(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H37N5O6/c1-19-8-5-6-9-22(19)29-26(36)30-23-11-10-20(17-24(23)38-4)16-21(33)18-28-13-7-14-31(2)27(37)32(3)15-12-25(34)35/h5-6,8-11,17,28H,7,12-16,18H2,1-4H3,(H,34,35)(H2,29,30,36)
• InChIKey: SXCJIBBKRXAGJX-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 140.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	3.20
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]propanoic acid?

The IUPAC name of 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid (CID 70137953) is 3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid.

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

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

The InChIKey is SXCJIBBKRXAGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-19-8-5-6-9-22(19)29-26(36)30-23-11-10-20(17-24(23)38-4)16-21(33)18-28-13-7-14-31(2)27(37)32(3)15-12-25(34)35/h5-6,8-11,17,28H,7,12-16,18H2,1-4H3,(H,34,35)(H2,29,30,36).

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

3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid has a molecular weight of 527.62 g/mol, XLogP of 3.20, 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]propanoic acid is sourced from PubChem (CID 70137953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).