methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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

C41H47N9O7S — CID 67463667

About methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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 67463667) has the molecular formula C41H47N9O7S and a molecular weight of 809.95 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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: 67463667
• Molecular Formula: C41H47N9O7S
• Molecular Weight: 809.95 g/mol
• Exact Mass: 809.33
• IUPAC Name: methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(Cc5cscn5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C41H47N9O7S/c1-24(55-3)34(48-40(54)56-4)37(51)49-17-5-7-32(49)35-43-20-30(46-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)31-21-44-36(47-31)33-8-6-18-50(33)38(52)41(2,57-39(42)53)19-29-22-58-23-45-29/h9-16,20-24,32-34H,5-8,17-19H2,1-4H3,(H2,42,53)(H,43,46)(H,44,47)(H,48,54)/t24-,32?,33+,34+,41+/m1/s1
• InChIKey: NPFDYTPUBZAJKW-WWXICWNESA-N
• XLogP: 5.77
• TPSA: 210.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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 67463667) is methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(Cc5cscn5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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 NPFDYTPUBZAJKW-WWXICWNESA-N. The full InChI is InChI=1S/C41H47N9O7S/c1-24(55-3)34(48-40(54)56-4)37(51)49-17-5-7-32(49)35-43-20-30(46-35)27-13-9-25(10-14-27)26-11-15-28(16-12-26)31-21-44-36(47-31)33-8-6-18-50(33)38(52)41(2,57-39(42)53)19-29-22-58-23-45-29/h9-16,20-24,32-34H,5-8,17-19H2,1-4H3,(H2,42,53)(H,43,46)(H,44,47)(H,48,54)/t24-,32?,33+,34+,41+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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 809.95 g/mol, XLogP of 5.77, 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-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2-methyl-3-(1,3-thiazol-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 67463667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).