methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C44H47F3N8O5 — CID 130401912

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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 130401912) has the molecular formula C44H47F3N8O5 and a molecular weight of 824.90 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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: 130401912
• Molecular Formula: C44H47F3N8O5
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.36
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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(C5C6CCC(C6)C5C(=O)NCc5ccc(C(F)(F)F)nc5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C44H47F3N8O5/c1-24(59-2)38(54-43(58)60-3)42(57)55-18-4-5-34(55)39-49-22-32(52-39)28-11-7-26(8-12-28)27-9-13-29(14-10-27)33-23-50-40(53-33)36-30-15-16-31(19-30)37(36)41(56)51-21-25-6-17-35(48-20-25)44(45,46)47/h6-14,17,20,22-24,30-31,34,36-38H,4-5,15-16,18-19,21H2,1-3H3,(H,49,52)(H,50,53)(H,51,56)(H,54,58)/t24-,30?,31?,34+,36?,37?,38+/m1/s1
• InChIKey: ZOHWRGDJDACAPC-BSWYOORMSA-N
• XLogP: 7.42
• TPSA: 167.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.90
LogP ≤ 5	7.42
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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401912) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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(C5C6CCC(C6)C5C(=O)NCc5ccc(C(F)(F)F)nc5)[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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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 ZOHWRGDJDACAPC-BSWYOORMSA-N. The full InChI is InChI=1S/C44H47F3N8O5/c1-24(59-2)38(54-43(58)60-3)42(57)55-18-4-5-34(55)39-49-22-32(52-39)28-11-7-26(8-12-28)27-9-13-29(14-10-27)33-23-50-40(53-33)36-30-15-16-31(19-30)37(36)41(56)51-21-25-6-17-35(48-20-25)44(45,46)47/h6-14,17,20,22-24,30-31,34,36-38H,4-5,15-16,18-19,21H2,1-3H3,(H,49,52)(H,50,53)(H,51,56)(H,54,58)/t24-,30?,31?,34+,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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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 824.90 g/mol, XLogP of 7.42, 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-[3-[[6-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-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 130401912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).