methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C39H48N8O4 — CID 59615860

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 59615860) has the molecular formula C39H48N8O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 59615860
• Molecular Formula: C39H48N8O4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.38
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)N(C)CC(C)C)[nH]4)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C39H48N8O4/c1-24(2)23-45(5)39(50)47-20-8-9-32(47)35-40-22-31(43-35)28-16-13-26(14-17-28)11-12-27-15-18-29-30(21-27)42-36(41-29)33-10-7-19-46(33)37(48)34(25(3)4)44-38(49)51-6/h13-18,21-22,24-25,32-34H,7-10,19-20,23H2,1-6H3,(H,40,43)(H,41,42)(H,44,49)/t32-,33-,34-/m0/s1
• InChIKey: IEKMNVPWGDOIIN-AFEGWXKPSA-N
• XLogP: 6.24
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 59615860) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)N(C)CC(C)C)[nH]4)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is IEKMNVPWGDOIIN-AFEGWXKPSA-N. The full InChI is InChI=1S/C39H48N8O4/c1-24(2)23-45(5)39(50)47-20-8-9-32(47)35-40-22-31(43-35)28-16-13-26(14-17-28)11-12-27-15-18-29-30(21-27)42-36(41-29)33-10-7-19-46(33)37(48)34(25(3)4)44-38(49)51-6/h13-18,21-22,24-25,32-34H,7-10,19-20,23H2,1-6H3,(H,40,43)(H,41,42)(H,44,49)/t32-,33-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 692.87 g/mol, XLogP of 6.24, 8 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-[6-[2-[4-[2-[(2S)-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59615860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).