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

C47H54N8O4 — CID 130401412

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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 130401412) has the molecular formula C47H54N8O4 and a molecular weight of 795.00 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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: 130401412
• Molecular Formula: C47H54N8O4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.43
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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]5C6CCC(C6)[C@@H]5C(=O)NCC5CNc6ccccc6C5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C47H54N8O4/c1-27(2)42(54-47(58)59-3)46(57)55-20-6-9-39(55)43-49-25-37(52-43)31-14-10-29(11-15-31)30-12-16-32(17-13-30)38-26-50-44(53-38)40-34-18-19-35(22-34)41(40)45(56)51-24-28-21-33-7-4-5-8-36(33)48-23-28/h4-5,7-8,10-17,25-28,34-35,39-42,48H,6,9,18-24H2,1-3H3,(H,49,52)(H,50,53)(H,51,56)(H,54,58)/t28?,34?,35?,39-,40-,41-,42-/m0/s1
• InChIKey: TYASRZFMMNXYOS-OUAVVQFASA-N
• XLogP: 7.71
• TPSA: 157.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	5
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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 130401412) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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]5C6CCC(C6)[C@@H]5C(=O)NCC5CNc6ccccc6C5)[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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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 TYASRZFMMNXYOS-OUAVVQFASA-N. The full InChI is InChI=1S/C47H54N8O4/c1-27(2)42(54-47(58)59-3)46(57)55-20-6-9-39(55)43-49-25-37(52-43)31-14-10-29(11-15-31)30-12-16-32(17-13-30)38-26-50-44(53-38)40-34-18-19-35(22-34)41(40)45(56)51-24-28-21-33-7-4-5-8-36(33)48-23-28/h4-5,7-8,10-17,25-28,34-35,39-42,48H,6,9,18-24H2,1-3H3,(H,49,52)(H,50,53)(H,51,56)(H,54,58)/t28?,34?,35?,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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 795.00 g/mol, XLogP of 7.71, 11 rotatable bonds, 5 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-[(2S,3S)-3-(1,2,3,4-tetrahydroquinolin-3-ylmethylcarbamoyl)-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 130401412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).