ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate

C31H41N3O8 — CID 70142785

About ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate

ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate (PubChem CID 70142785) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
• PubChem CID: 70142785
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H41N3O8/c1-6-40-29(38)23-13-15-24(16-14-23)33-26(35)17-12-21(2)19-32-28(37)25(34-30(39)42-31(3,4)5)18-27(36)41-20-22-10-8-7-9-11-22/h7-11,13-16,21,25H,6,12,17-20H2,1-5H3,(H,32,37)(H,33,35)(H,34,39)/t21?,25-/m1/s1
• InChIKey: ORAOUGAPHGLPGN-UIDYPRJRSA-N
• XLogP: 4.36
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate (CID 70142785) is ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CCC(C)CNC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate?

The InChIKey is ORAOUGAPHGLPGN-UIDYPRJRSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-6-40-29(38)23-13-15-24(16-14-23)33-26(35)17-12-21(2)19-32-28(37)25(34-30(39)42-31(3,4)5)18-27(36)41-20-22-10-8-7-9-11-22/h7-11,13-16,21,25H,6,12,17-20H2,1-5H3,(H,32,37)(H,33,35)(H,34,39)/t21?,25-/m1/s1.

What are the key properties of ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate?

ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate has a molecular weight of 583.68 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate is sourced from PubChem (CID 70142785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).