methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C42H51F3N8O6 — CID 130401155

About methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 130401155) has the molecular formula C42H51F3N8O6 and a molecular weight of 820.91 g/mol. Its IUPAC name is methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 130401155
• Molecular Formula: C42H51F3N8O6
• Molecular Weight: 820.91 g/mol
• Exact Mass: 820.39
• IUPAC Name: methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@@H]5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3C(F)(F)F)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H51F3N8O6/c1-23(2)35(50-40(56)58-5)39(55)52-19-9-12-34(52)37-47-21-32(49-37)26-15-13-25(14-16-26)28-18-17-27(20-31(28)42(43,44)45)33-22-46-36(48-33)29-10-7-8-11-30(29)38(54)53(24(3)4)51-41(57)59-6/h13-18,20-24,29-30,34-35H,7-12,19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t29-,30-,34-,35?/m0/s1
• InChIKey: BUGJWMKXEWKDBB-AFNICTEHSA-N
• XLogP: 7.98
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.91
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 130401155) is methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCC[C@@H]5C(=O)N(NC(=O)OC)C(C)C)[nH]4)cc3C(F)(F)F)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is BUGJWMKXEWKDBB-AFNICTEHSA-N. The full InChI is InChI=1S/C42H51F3N8O6/c1-23(2)35(50-40(56)58-5)39(55)52-19-9-12-34(52)37-47-21-32(49-37)26-15-13-25(14-16-26)28-18-17-27(20-31(28)42(43,44)45)33-22-46-36(48-33)29-10-7-8-11-30(29)38(54)53(24(3)4)51-41(57)59-6/h13-18,20-24,29-30,34-35H,7-12,19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t29-,30-,34-,35?/m0/s1.

What are the key properties of methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 820.91 g/mol, XLogP of 7.98, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1S,2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130401155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).