[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate

C49H63N7O9 — CID 67718798

About [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate

[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate (PubChem CID 67718798) has the molecular formula C49H63N7O9 and a molecular weight of 894.08 g/mol. Its IUPAC name is [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

• Compound Name: [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 67718798
• Molecular Formula: C49H63N7O9
• Molecular Weight: 894.08 g/mol
• Exact Mass: 893.47
• IUPAC Name: [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate
• SMILES: CCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)COC(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C49H63N7O9/c1-5-6-9-22-42(57)55-49(30-37-20-14-15-21-40(37)36-18-12-8-13-19-36,38(31-51-47(62)65-48(2,3)4)33-64-43(58)24-23-39-32-50-34-52-39)45(60)53-41(29-35-16-10-7-11-17-35)44(59)54-46(61)56-25-27-63-28-26-56/h7-8,10-21,32,34,38,41H,5-6,9,22-31,33H2,1-4H3,(H,50,52)(H,51,62)(H,53,60)(H,55,57)(H,54,59,61)
• InChIKey: UPKVMRNAKYKHJI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 210.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.08
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate?

The IUPAC name of [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate (CID 67718798) is [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate.

What is the SMILES notation for [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate?

The canonical SMILES for [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate is CCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)COC(=O)CCc1cnc[nH]1.

What is the InChIKey of [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate?

The InChIKey is UPKVMRNAKYKHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N7O9/c1-5-6-9-22-42(57)55-49(30-37-20-14-15-21-40(37)36-18-12-8-13-19-36,38(31-51-47(62)65-48(2,3)4)33-64-43(58)24-23-39-32-50-34-52-39)45(60)53-41(29-35-16-10-7-11-17-35)44(59)54-46(61)56-25-27-63-28-26-56/h7-8,10-21,32,34,38,41H,5-6,9,22-31,33H2,1-4H3,(H,50,52)(H,51,62)(H,53,60)(H,55,57)(H,54,59,61).

What are the key properties of [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate?

[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate has a molecular weight of 894.08 g/mol, XLogP of 5.67, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 67718798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).