methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C41H57N7O7 — CID 130401076

About methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 130401076) has the molecular formula C41H57N7O7 and a molecular weight of 759.95 g/mol. Its IUPAC name is methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 130401076
• Molecular Formula: C41H57N7O7
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.43
• IUPAC Name: methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc([C@@H](C)NC(=O)C4CCCCC4C(=O)N(NC(=O)OC)C(C)C)cc3)cc2)[nH]1
• InChI: InChI=1S/C41H57N7O7/c1-24(2)35(45-40(52)54-6)39(51)47-22-10-13-34(47)36-42-23-33(44-36)30-20-18-29(19-21-30)28-16-14-27(15-17-28)26(5)43-37(49)31-11-8-9-12-32(31)38(50)48(25(3)4)46-41(53)55-7/h14-21,23-26,31-32,34-35,39,51H,8-13,22H2,1-7H3,(H,42,44)(H,43,49)(H,45,52)(H,46,53)/t26-,31?,32?,34+,35+,39?/m1/s1
• InChIKey: VPTAXNVDXRQNCL-HVLSWBPVSA-N
• XLogP: 6.07
• TPSA: 178.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 130401076) is methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc([C@@H](C)NC(=O)C4CCCCC4C(=O)N(NC(=O)OC)C(C)C)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is VPTAXNVDXRQNCL-HVLSWBPVSA-N. The full InChI is InChI=1S/C41H57N7O7/c1-24(2)35(45-40(52)54-6)39(51)47-22-10-13-34(47)36-42-23-33(44-36)30-20-18-29(19-21-30)28-16-14-27(15-17-28)26(5)43-37(49)31-11-8-9-12-32(31)38(50)48(25(3)4)46-41(53)55-7/h14-21,23-26,31-32,34-35,39,51H,8-13,22H2,1-7H3,(H,42,44)(H,43,49)(H,45,52)(H,46,53)/t26-,31?,32?,34+,35+,39?/m1/s1.

What are the key properties of methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 759.95 g/mol, XLogP of 6.07, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[(1R)-1-[4-[4-[2-[(2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethyl]carbamoyl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130401076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).