methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C45H50N8O6 — CID 129108019

About methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129108019) has the molecular formula C45H50N8O6 and a molecular weight of 798.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129108019
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.39
• IUPAC Name: methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CCC(C6)N5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H50N8O6/c1-26(2)37(50-44(56)58-3)42(54)52-22-8-11-36(52)40-46-24-34(48-40)29-16-12-27(13-17-29)28-14-18-30(19-15-28)35-25-47-41(49-35)39-32-20-21-33(23-32)53(39)43(55)38(51-45(57)59-4)31-9-6-5-7-10-31/h5-7,9-10,12-19,24-26,32-33,36-39H,8,11,20-23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t32-,33?,36-,37-,38+,39-/m0/s1
• InChIKey: UWLYJNAIVQEWLA-PQPOJBKESA-N
• XLogP: 7.33
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 129108019) is methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CCC(C6)N5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is UWLYJNAIVQEWLA-PQPOJBKESA-N. The full InChI is InChI=1S/C45H50N8O6/c1-26(2)37(50-44(56)58-3)42(54)52-22-8-11-36(52)40-46-24-34(48-40)29-16-12-27(13-17-29)28-14-18-30(19-15-28)35-25-47-41(49-35)39-32-20-21-33(23-32)53(39)43(55)38(51-45(57)59-4)31-9-6-5-7-10-31/h5-7,9-10,12-19,24-26,32-33,36-39H,8,11,20-23H2,1-4H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t32-,33?,36-,37-,38+,39-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 798.94 g/mol, XLogP of 7.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(3S,4S)-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129108019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).