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

C48H55N7O5 — CID 130400937

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 130400937) has the molecular formula C48H55N7O5 and a molecular weight of 810.01 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 130400937
• Molecular Formula: C48H55N7O5
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N[C@@H](C(=O)c5ccccc5)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C48H55N7O5/c1-27(2)41(43(56)33-10-7-6-8-11-33)53-46(57)40-35-22-21-34(24-35)39(40)45-50-26-37(52-45)32-19-15-30(16-20-32)29-13-17-31(18-14-29)36-25-49-44(51-36)38-12-9-23-55(38)47(58)42(28(3)4)54-48(59)60-5/h6-8,10-11,13-20,25-28,34-35,38-42H,9,12,21-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,57)(H,54,59)/t34-,35+,38-,39+,40+,41+,42-/m0/s1
• InChIKey: KBWXEKLUHGXSEC-RKOYIHFUSA-N
• XLogP: 8.33
• TPSA: 162.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 130400937) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-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)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N[C@@H](C(=O)c5ccccc5)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is KBWXEKLUHGXSEC-RKOYIHFUSA-N. The full InChI is InChI=1S/C48H55N7O5/c1-27(2)41(43(56)33-10-7-6-8-11-33)53-46(57)40-35-22-21-34(24-35)39(40)45-50-26-37(52-45)32-19-15-30(16-20-32)29-13-17-31(18-14-29)36-25-49-44(51-36)38-12-9-23-55(38)47(58)42(28(3)4)54-48(59)60-5/h6-8,10-11,13-20,25-28,34-35,38-42H,9,12,21-24H2,1-5H3,(H,49,51)(H,50,52)(H,53,57)(H,54,59)/t34-,35+,38-,39+,40+,41+,42-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 810.01 g/mol, XLogP of 8.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130400937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).