methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C43H48N8O5 — CID 130400854

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 130400854) has the molecular formula C43H48N8O5 and a molecular weight of 756.91 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 130400854
• Molecular Formula: C43H48N8O5
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.37
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5ccccn5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C43H48N8O5/c1-25(55-2)38(50-43(54)56-3)42(53)51-20-6-8-35(51)39-45-23-33(48-39)28-13-9-26(10-14-28)27-11-15-29(16-12-27)34-24-46-40(49-34)36-30-17-18-31(21-30)37(36)41(52)47-22-32-7-4-5-19-44-32/h4-5,7,9-16,19,23-25,30-31,35-38H,6,8,17-18,20-22H2,1-3H3,(H,45,48)(H,46,49)(H,47,52)(H,50,54)/t25-,30?,31?,35+,36-,37-,38+/m1/s1
• InChIKey: XFYIIJVWGFDNCU-AIGWMJENSA-N
• XLogP: 6.40
• TPSA: 167.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130400854) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)NCc5ccccn5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is XFYIIJVWGFDNCU-AIGWMJENSA-N. The full InChI is InChI=1S/C43H48N8O5/c1-25(55-2)38(50-43(54)56-3)42(53)51-20-6-8-35(51)39-45-23-33(48-39)28-13-9-26(10-14-28)27-11-15-29(16-12-27)34-24-46-40(49-34)36-30-17-18-31(21-30)37(36)41(52)47-22-32-7-4-5-19-44-32/h4-5,7,9-16,19,23-25,30-31,35-38H,6,8,17-18,20-22H2,1-3H3,(H,45,48)(H,46,49)(H,47,52)(H,50,54)/t25-,30?,31?,35+,36-,37-,38+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 756.91 g/mol, XLogP of 6.40, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2R,3R)-3-(pyridin-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 130400854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).