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

C39H45N7O3 — CID 53469434

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

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 53469434) has the molecular formula C39H45N7O3 and a molecular weight of 659.84 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 53469434
• Molecular Formula: C39H45N7O3
• Molecular Weight: 659.84 g/mol
• Exact Mass: 659.36
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6)[nH]c5c4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C39H45N7O3/c1-22(2)35(45-39(48)49-5)38(47)46-21-24(4)17-34(46)37-41-20-33(44-37)28-12-10-26(11-13-28)25-6-8-27(9-7-25)29-14-15-30-31(18-29)43-36(42-30)32-16-23(3)19-40-32/h6-15,18,20,22-24,32,34-35,40H,16-17,19,21H2,1-5H3,(H,41,44)(H,42,43)(H,45,48)/t23-,24-,32-,34-,35-/m0/s1
• InChIKey: AWADDJQRGQIZML-XJRWZSIJSA-N
• XLogP: 7.25
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.84
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 53469434) is methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]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,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6)[nH]c5c4)cc3)cc2)[nH]1)C(C)C.

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

The InChIKey is AWADDJQRGQIZML-XJRWZSIJSA-N. The full InChI is InChI=1S/C39H45N7O3/c1-22(2)35(45-39(48)49-5)38(47)46-21-24(4)17-34(46)37-41-20-33(44-37)28-12-10-26(11-13-28)25-6-8-27(9-7-25)29-14-15-30-31(18-29)43-36(42-30)32-16-23(3)19-40-32/h6-15,18,20,22-24,32,34-35,40H,16-17,19,21H2,1-5H3,(H,41,44)(H,42,43)(H,45,48)/t23-,24-,32-,34-,35-/m0/s1.

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

methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 659.84 g/mol, XLogP of 7.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S,4S)-4-methyl-2-[5-[4-[4-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53469434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).