methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H54N8O7 — CID 160549317

About methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 160549317) has the molecular formula C41H54N8O7 and a molecular weight of 770.93 g/mol. Its IUPAC name is methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 160549317
• Molecular Formula: C41H54N8O7
• Molecular Weight: 770.93 g/mol
• Exact Mass: 770.41
• IUPAC Name: methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C.COC(=O)N[C@H](C(=O)N1CC[C@@H](O)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H50N8O7.CH4/c1-22(2)32(45-39(52)54-5)37(50)47-18-7-8-30(47)35-41-20-28(43-35)26-13-9-24(10-14-26)25-11-15-27(16-12-25)29-21-42-36(44-29)34-31(49)17-19-48(34)38(51)33(23(3)4)46-40(53)55-6;/h9-16,20-23,30-34,49H,7-8,17-19H2,1-6H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53);1H4/t30-,31+,32-,33-,34-;/m0./s1
• InChIKey: QXVQLXAEERKUOE-NQNTUPRSSA-N
• XLogP: 5.83
• TPSA: 194.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.93
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 160549317) is methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.COC(=O)N[C@H](C(=O)N1CC[C@@H](O)[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QXVQLXAEERKUOE-NQNTUPRSSA-N. The full InChI is InChI=1S/C40H50N8O7.CH4/c1-22(2)32(45-39(52)54-5)37(50)47-18-7-8-30(47)35-41-20-28(43-35)26-13-9-24(10-14-26)25-11-15-27(16-12-25)29-21-42-36(44-29)34-31(49)17-19-48(34)38(51)33(23(3)4)46-40(53)55-6;/h9-16,20-23,30-34,49H,7-8,17-19H2,1-6H3,(H,41,43)(H,42,44)(H,45,52)(H,46,53);1H4/t30-,31+,32-,33-,34-;/m0./s1.

What are the key properties of methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.93 g/mol, XLogP of 5.83, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 160549317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).