2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid

C35H44N6O6 — CID 70088200

About 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid

2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid (PubChem CID 70088200) has the molecular formula C35H44N6O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid
• PubChem CID: 70088200
• Molecular Formula: C35H44N6O6
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.33
• IUPAC Name: 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid
• SMILES: COc1cc(CC(=O)CNCCCN(C)C(=O)N2CCN(c3ccccc3)CC2CC(=O)O)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H44N6O6/c1-25-10-7-8-13-30(25)37-34(45)38-31-15-14-26(21-32(31)47-3)20-29(42)23-36-16-9-17-39(2)35(46)41-19-18-40(24-28(41)22-33(43)44)27-11-5-4-6-12-27/h4-8,10-15,21,28,36H,9,16-20,22-24H2,1-3H3,(H,43,44)(H2,37,38,45)
• InChIKey: WNHBJNJCVQLSMS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 143.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid?

The IUPAC name of 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid (CID 70088200) is 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid is COc1cc(CC(=O)CNCCCN(C)C(=O)N2CCN(c3ccccc3)CC2CC(=O)O)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid?

The InChIKey is WNHBJNJCVQLSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O6/c1-25-10-7-8-13-30(25)37-34(45)38-31-15-14-26(21-32(31)47-3)20-29(42)23-36-16-9-17-39(2)35(46)41-19-18-40(24-28(41)22-33(43)44)27-11-5-4-6-12-27/h4-8,10-15,21,28,36H,9,16-20,22-24H2,1-3H3,(H,43,44)(H2,37,38,45).

What are the key properties of 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid?

2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid has a molecular weight of 644.77 g/mol, XLogP of 4.46, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-4-phenylpiperazin-2-yl]acetic acid is sourced from PubChem (CID 70088200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).