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

C42H47N7O6 — CID 130400891

About methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 130400891) has the molecular formula C42H47N7O6 and a molecular weight of 745.88 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 130400891
• Molecular Formula: C42H47N7O6
• Molecular Weight: 745.88 g/mol
• Exact Mass: 745.36
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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(C5C6CCC(C6)C5C(=O)NCc5ccco5)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C42H47N7O6/c1-24(53-2)37(48-42(52)54-3)41(51)49-18-4-7-34(49)38-43-22-32(46-38)27-12-8-25(9-13-27)26-10-14-28(15-11-26)33-23-44-39(47-33)35-29-16-17-30(20-29)36(35)40(50)45-21-31-6-5-19-55-31/h5-6,8-15,19,22-24,29-30,34-37H,4,7,16-18,20-21H2,1-3H3,(H,43,46)(H,44,47)(H,45,50)(H,48,52)/t24-,29?,30?,34+,35?,36?,37+/m1/s1
• InChIKey: SGVRGRKIVWZAGH-SOBPYECQSA-N
• XLogP: 6.60
• TPSA: 167.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.88
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 130400891) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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(C5C6CCC(C6)C5C(=O)NCc5ccco5)[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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is SGVRGRKIVWZAGH-SOBPYECQSA-N. The full InChI is InChI=1S/C42H47N7O6/c1-24(53-2)37(48-42(52)54-3)41(51)49-18-4-7-34(49)38-43-22-32(46-38)27-12-8-25(9-13-27)26-10-14-28(15-11-26)33-23-44-39(47-33)35-29-16-17-30(20-29)36(35)40(50)45-21-31-6-5-19-55-31/h5-6,8-15,19,22-24,29-30,34-37H,4,7,16-18,20-21H2,1-3H3,(H,43,46)(H,44,47)(H,45,50)(H,48,52)/t24-,29?,30?,34+,35?,36?,37+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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 745.88 g/mol, XLogP of 6.60, 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)-1-[(2S)-2-[5-[4-[4-[2-[3-(furan-2-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-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 130400891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).