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

C40H49N7O4 — CID 67477050

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 67477050) has the molecular formula C40H49N7O4 and a molecular weight of 691.88 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 67477050
• Molecular Formula: C40H49N7O4
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.38
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)CC(C)C)nc3-4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C40H49N7O4/c1-23(2)20-34(48)46-18-6-9-33(46)38-42-30-17-15-28-21-27(14-16-29(28)36(30)44-38)25-10-12-26(13-11-25)31-22-41-37(43-31)32-8-7-19-47(32)39(49)35(24(3)4)45-40(50)51-5/h10-14,16,21-24,32-33,35H,6-9,15,17-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t32-,33-,35-/m0/s1
• InChIKey: YJSNLELUDZBNQE-BVPJJHLOSA-N
• XLogP: 6.99
• TPSA: 136.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 67477050) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)CC(C)C)nc3-4)cc2)[nH]1)C(C)C.

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

The InChIKey is YJSNLELUDZBNQE-BVPJJHLOSA-N. The full InChI is InChI=1S/C40H49N7O4/c1-23(2)20-34(48)46-18-6-9-33(46)38-42-30-17-15-28-21-27(14-16-29(28)36(30)44-38)25-10-12-26(13-11-25)31-22-41-37(43-31)32-8-7-19-47(32)39(49)35(24(3)4)45-40(50)51-5/h10-14,16,21-24,32-33,35H,6-9,15,17-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t32-,33-,35-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 691.88 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67477050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).