methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C43H49N9O7 — CID 90732321

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

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90732321) has the molecular formula C43H49N9O7 and a molecular weight of 803.92 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 90732321
• Molecular Formula: C43H49N9O7
• Molecular Weight: 803.92 g/mol
• Exact Mass: 803.38
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)O[C@@H](Cc1ccccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C43H49N9O7/c1-26(57-3)37(50-43(56)58-4)41(54)52-22-8-11-35(52)39-47-25-33(49-39)30-18-14-28(15-19-30)27-12-16-29(17-13-27)32-24-46-38(48-32)34-10-7-21-51(34)40(53)36(59-42(55)44-2)23-31-9-5-6-20-45-31/h5-6,9,12-20,24-26,34-37H,7-8,10-11,21-23H2,1-4H3,(H,44,55)(H,46,48)(H,47,49)(H,50,56)/t26-,34+,35+,36+,37+/m1/s1
• InChIKey: CVCPOEDTPWYWJC-JVCWFWRSSA-N
• XLogP: 5.58
• TPSA: 196.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.92
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90732321) is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CNC(=O)O[C@@H](Cc1ccccn1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is CVCPOEDTPWYWJC-JVCWFWRSSA-N. The full InChI is InChI=1S/C43H49N9O7/c1-26(57-3)37(50-43(56)58-4)41(54)52-22-8-11-35(52)39-47-25-33(49-39)30-18-14-28(15-19-30)27-12-16-29(17-13-27)32-24-46-38(48-32)34-10-7-21-51(34)40(53)36(59-42(55)44-2)23-31-9-5-6-20-45-31/h5-6,9,12-20,24-26,34-37H,7-8,10-11,21-23H2,1-4H3,(H,44,55)(H,46,48)(H,47,49)(H,50,56)/t26-,34+,35+,36+,37+/m1/s1.

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

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 803.92 g/mol, XLogP of 5.58, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methylcarbamoyloxy)-3-pyridin-2-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90732321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).