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

C46H54N8O4 — CID 130400734

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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 130400734) has the molecular formula C46H54N8O4 and a molecular weight of 782.99 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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: 130400734
• Molecular Formula: C46H54N8O4
• Molecular Weight: 782.99 g/mol
• Exact Mass: 782.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N(Cc5cccnc5)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H54N8O4/c1-27(2)41(52-46(57)58-5)45(56)53-21-7-9-38(53)42-48-24-36(50-42)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-25-49-43(51-37)39-34-18-19-35(22-34)40(39)44(55)54(28(3)4)26-29-8-6-20-47-23-29/h6,8,10-17,20,23-25,27-28,34-35,38-41H,7,9,18-19,21-22,26H2,1-5H3,(H,48,50)(H,49,51)(H,52,57)/t34-,35+,38-,39+,40+,41-/m0/s1
• InChIKey: DKGFRXZGNIZTCW-GDVZXHJJSA-N
• XLogP: 8.14
• TPSA: 149.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.99
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130400734) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N(Cc5cccnc5)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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 DKGFRXZGNIZTCW-GDVZXHJJSA-N. The full InChI is InChI=1S/C46H54N8O4/c1-27(2)41(52-46(57)58-5)45(56)53-21-7-9-38(53)42-48-24-36(50-42)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-25-49-43(51-37)39-34-18-19-35(22-34)40(39)44(55)54(28(3)4)26-29-8-6-20-47-23-29/h6,8,10-17,20,23-25,27-28,34-35,38-41H,7,9,18-19,21-22,26H2,1-5H3,(H,48,50)(H,49,51)(H,52,57)/t34-,35+,38-,39+,40+,41-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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 782.99 g/mol, XLogP of 8.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-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 130400734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).