methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C37H36N8O3 — CID 67949439

About methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 67949439) has the molecular formula C37H36N8O3 and a molecular weight of 640.75 g/mol. Its IUPAC name is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 67949439
• Molecular Formula: C37H36N8O3
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.29
• IUPAC Name: methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4n3)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C37H36N8O3/c1-48-37(47)44-33(22-7-3-2-4-8-22)36(46)45-18-6-10-32(45)35-41-28-16-13-25(20-30(28)42-35)27-14-11-23-19-24(12-15-26(23)40-27)31-21-39-34(43-31)29-9-5-17-38-29/h2-4,7-8,11-16,19-21,29,32-33,38H,5-6,9-10,17-18H2,1H3,(H,39,43)(H,41,42)(H,44,47)/t29-,32-,33+/m0/s1
• InChIKey: FFAUOJJDZDKWEY-QPWONNCLSA-N
• XLogP: 6.35
• TPSA: 140.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 67949439) is methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4n3)cc2[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is FFAUOJJDZDKWEY-QPWONNCLSA-N. The full InChI is InChI=1S/C37H36N8O3/c1-48-37(47)44-33(22-7-3-2-4-8-22)36(46)45-18-6-10-32(45)35-41-28-16-13-25(20-30(28)42-35)27-14-11-23-19-24(12-15-26(23)40-27)31-21-39-34(43-31)29-9-5-17-38-29/h2-4,7-8,11-16,19-21,29,32-33,38H,5-6,9-10,17-18H2,1H3,(H,39,43)(H,41,42)(H,44,47)/t29-,32-,33+/m0/s1.

What are the key properties of methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 640.75 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[6-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 67949439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).