methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C42H50N10O7 — CID 67461333

About methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 67461333) has the molecular formula C42H50N10O7 and a molecular weight of 806.93 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 67461333
• Molecular Formula: C42H50N10O7
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.39
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(Cc5cncn5C)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C42H50N10O7/c1-25(57-4)35(49-41(56)58-5)38(53)51-18-6-8-33(51)36-45-22-31(47-36)28-14-10-26(11-15-28)27-12-16-29(17-13-27)32-23-46-37(48-32)34-9-7-19-52(34)39(54)42(2,59-40(43)55)20-30-21-44-24-50(30)3/h10-17,21-25,33-35H,6-9,18-20H2,1-5H3,(H2,43,55)(H,45,47)(H,46,48)(H,49,56)/t25-,33+,34+,35+,42+/m1/s1
• InChIKey: HVCOVJCSJOXPBJ-WUHKLLROSA-N
• XLogP: 5.05
• TPSA: 215.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 67461333) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(Cc5cncn5C)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is HVCOVJCSJOXPBJ-WUHKLLROSA-N. The full InChI is InChI=1S/C42H50N10O7/c1-25(57-4)35(49-41(56)58-5)38(53)51-18-6-8-33(51)36-45-22-31(47-36)28-14-10-26(11-15-28)27-12-16-29(17-13-27)32-23-46-37(48-32)34-9-7-19-52(34)39(54)42(2,59-40(43)55)20-30-21-44-24-50(30)3/h10-17,21-25,33-35H,6-9,18-20H2,1-5H3,(H2,43,55)(H,45,47)(H,46,48)(H,49,56)/t25-,33+,34+,35+,42+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 806.93 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(3-methylimidazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67461333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).