methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H49N7O4 — CID 122450889

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122450889) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122450889
• Molecular Formula: C41H49N7O4
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C41H49N7O4/c1-23(2)25(5)39(49)47-19-7-9-33(47)37-42-22-32(44-37)27-13-11-26(12-14-27)28-15-17-30-29(21-28)16-18-31-36(30)45-38(43-31)34-10-8-20-48(34)40(50)35(24(3)4)46-41(51)52-6/h11-18,21-25,33-35H,7-10,19-20H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)/t25-,33-,34-,35-/m0/s1
• InChIKey: DITMVYZCOMXULS-XIWRIICCSA-N
• XLogP: 7.77
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122450889) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)C(C)C)[nH]5)cc4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DITMVYZCOMXULS-XIWRIICCSA-N. The full InChI is InChI=1S/C41H49N7O4/c1-23(2)25(5)39(49)47-19-7-9-33(47)37-42-22-32(44-37)27-13-11-26(12-14-27)28-15-17-30-29(21-28)16-18-31-36(30)45-38(43-31)34-10-8-20-48(34)40(50)35(24(3)4)46-41(51)52-6/h11-18,21-25,33-35H,7-10,19-20H2,1-6H3,(H,42,44)(H,43,45)(H,46,51)/t25-,33-,34-,35-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 703.89 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122450889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).