benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C42H54N10O8 — CID 145422723

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422723) has the molecular formula C42H54N10O8 and a molecular weight of 826.96 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• PubChem CID: 145422723
• Molecular Formula: C42H54N10O8
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.41
• IUPAC Name: benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
• SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cccc3[nH]cnc23)C1
• InChI: InChI=1S/C42H54N10O8/c1-42(2,59)34-22-47-50-52(34)28-21-33(39(56)48-31(36(53)37(43)54)17-9-10-19-44-41(58)60-24-27-14-7-4-8-15-27)51(23-28)40(57)32(20-26-12-5-3-6-13-26)49-38(55)29-16-11-18-30-35(29)46-25-45-30/h4,7-8,11,14-16,18,22,25-26,28,31-33,59H,3,5-6,9-10,12-13,17,19-21,23-24H2,1-2H3,(H2,43,54)(H,44,58)(H,45,46)(H,48,56)(H,49,55)/t28-,31?,32+,33-/m0/s1
• InChIKey: UUQHXOPUBRZQFE-HRDBRWCRSA-N
• XLogP: 2.93
• TPSA: 256.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422723) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cccc3[nH]cnc23)C1.

What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

The InChIKey is UUQHXOPUBRZQFE-HRDBRWCRSA-N. The full InChI is InChI=1S/C42H54N10O8/c1-42(2,59)34-22-47-50-52(34)28-21-33(39(56)48-31(36(53)37(43)54)17-9-10-19-44-41(58)60-24-27-14-7-4-8-15-27)51(23-28)40(57)32(20-26-12-5-3-6-13-26)49-38(55)29-16-11-18-30-35(29)46-25-45-30/h4,7-8,11,14-16,18,22,25-26,28,31-33,59H,3,5-6,9-10,12-13,17,19-21,23-24H2,1-2H3,(H2,43,54)(H,44,58)(H,45,46)(H,48,56)(H,49,55)/t28-,31?,32+,33-/m0/s1.

What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 826.96 g/mol, XLogP of 2.93, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).