methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate

C45H50N8O6 — CID 159098546

About methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate

methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 159098546) has the molecular formula C45H50N8O6 and a molecular weight of 798.95 g/mol. Its IUPAC name is methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 159098546
• Molecular Formula: C45H50N8O6
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.39
• IUPAC Name: methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: C.COC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H46N8O6.CH4/c1-27(51(3)41(53)37(49-43(55)57-5)33-13-9-7-10-14-33)39-45-25-35(47-39)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-26-46-40(48-36)28(2)52(4)42(54)38(50-44(56)58-6)34-15-11-8-12-16-34;/h7-28,37-38H,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1H4/t27-,28-,37+,38+;/m0./s1
• InChIKey: KCZBXBLXVQGUJN-VQSGIRKZSA-N
• XLogP: 8.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate (CID 159098546) is methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate is C.COC(=O)N[C@@H](C(=O)N(C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is KCZBXBLXVQGUJN-VQSGIRKZSA-N. The full InChI is InChI=1S/C44H46N8O6.CH4/c1-27(51(3)41(53)37(49-43(55)57-5)33-13-9-7-10-14-33)39-45-25-35(47-39)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-26-46-40(48-36)28(2)52(4)42(54)38(50-44(56)58-6)34-15-11-8-12-16-34;/h7-28,37-38H,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);1H4/t27-,28-,37+,38+;/m0./s1.

What are the key properties of methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 798.95 g/mol, XLogP of 8.00, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[(1R)-2-[[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-methylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 159098546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).