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

C43H47N7O4 — CID 144903695

About methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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 144903695) has the molecular formula C43H47N7O4 and a molecular weight of 725.89 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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: 144903695
• Molecular Formula: C43H47N7O4
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.37
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)Nc5ccccc5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C43H47N7O4/c1-25(2)38(49-43(53)54-3)42(52)50-21-7-10-35(50)39-44-23-33(47-39)28-15-11-26(12-16-28)27-13-17-29(18-14-27)34-24-45-40(48-34)36-30-19-20-31(22-30)37(36)41(51)46-32-8-5-4-6-9-32/h4-6,8-9,11-18,23-25,30-31,35-38H,7,10,19-22H2,1-3H3,(H,44,47)(H,45,48)(H,46,51)(H,49,53)/t30?,31?,35?,36-,37-,38?/m1/s1
• InChIKey: KGQDLRDPPUSALD-FALHBJAOSA-N
• XLogP: 7.95
• TPSA: 145.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 144903695) is methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C6CCC(C6)[C@H]5C(=O)Nc5ccccc5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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 KGQDLRDPPUSALD-FALHBJAOSA-N. The full InChI is InChI=1S/C43H47N7O4/c1-25(2)38(49-43(53)54-3)42(52)50-21-7-10-35(50)39-44-23-33(47-39)28-15-11-26(12-16-28)27-13-17-29(18-14-27)34-24-45-40(48-34)36-30-19-20-31(22-30)37(36)41(51)46-32-8-5-4-6-9-32/h4-6,8-9,11-18,23-25,30-31,35-38H,7,10,19-22H2,1-3H3,(H,44,47)(H,45,48)(H,46,51)(H,49,53)/t30?,31?,35?,36-,37-,38?/m1/s1.

What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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 725.89 g/mol, XLogP of 7.95, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[2-[5-[4-[4-[2-[(2R,3R)-3-(phenylcarbamoyl)-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 144903695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).