methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C38H40N8O3 — CID 70649246

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 70649246) has the molecular formula C38H40N8O3 and a molecular weight of 656.79 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 70649246
• Molecular Formula: C38H40N8O3
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.32
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C38H40N8O3/c1-21(2)33(45-38(48)49-3)37(47)46-17-5-7-32(46)36-42-29-15-9-22-18-23(8-12-26(22)34(29)44-36)27-13-10-24-19-25(11-14-28(24)41-27)31-20-40-35(43-31)30-6-4-16-39-30/h8-15,18-21,30,32-33,39H,4-7,16-17H2,1-3H3,(H,40,43)(H,42,44)(H,45,48)/t30-,32-,33-/m0/s1
• InChIKey: UFRSZUCKXWJUOG-RGRQWMLTSA-N
• XLogP: 6.79
• TPSA: 140.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	6.79
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-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 70649246) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-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-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5cc(-c6cnc([C@@H]7CCCN7)[nH]6)ccc5n4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is UFRSZUCKXWJUOG-RGRQWMLTSA-N. The full InChI is InChI=1S/C38H40N8O3/c1-21(2)33(45-38(48)49-3)37(47)46-17-5-7-32(46)36-42-29-15-9-22-18-23(8-12-26(22)34(29)44-36)27-13-10-24-19-25(11-14-28(24)41-27)31-20-40-35(43-31)30-6-4-16-39-30/h8-15,18-21,30,32-33,39H,4-7,16-17H2,1-3H3,(H,40,43)(H,42,44)(H,45,48)/t30-,32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 656.79 g/mol, XLogP of 6.79, 7 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-oxo-1-[(2S)-2-[7-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 70649246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).