5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid

C31H40Cl2N4O9 — CID 102182760

About 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid

5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid (PubChem CID 102182760) has the molecular formula C31H40Cl2N4O9 and a molecular weight of 683.59 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid
• PubChem CID: 102182760
• Molecular Formula: C31H40Cl2N4O9
• Molecular Weight: 683.59 g/mol
• Exact Mass: 682.22
• IUPAC Name: 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCC(=O)NC(CCCNC(=O)OCc1ccccc1Cl)(CCCNC(=O)OCc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C31H40Cl2N4O9/c1-30(2,3)46-29(43)36-18-25(38)37-31(26(39)40,14-8-16-34-27(41)44-19-21-10-4-6-12-23(21)32)15-9-17-35-28(42)45-20-22-11-5-7-13-24(22)33/h4-7,10-13H,8-9,14-20H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,37,38)(H,39,40)
• InChIKey: KFDPRUKTSGMMKX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 181.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid?

The IUPAC name of 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid (CID 102182760) is 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid.

What is the SMILES notation for 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid?

The canonical SMILES for 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid is CC(C)(C)OC(=O)NCC(=O)NC(CCCNC(=O)OCc1ccccc1Cl)(CCCNC(=O)OCc1ccccc1Cl)C(=O)O.

What is the InChIKey of 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid?

The InChIKey is KFDPRUKTSGMMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Cl2N4O9/c1-30(2,3)46-29(43)36-18-25(38)37-31(26(39)40,14-8-16-34-27(41)44-19-21-10-4-6-12-23(21)32)15-9-17-35-28(42)45-20-22-11-5-7-13-24(22)33/h4-7,10-13H,8-9,14-20H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,37,38)(H,39,40).

What are the key properties of 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid?

5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid has a molecular weight of 683.59 g/mol, XLogP of 5.17, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methoxycarbonylamino]-2-[3-[(2-chlorophenyl)methoxycarbonylamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 102182760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).