methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate

C40H43N7O4 — CID 163426042

About methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate

methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate (PubChem CID 163426042) has the molecular formula C40H43N7O4 and a molecular weight of 685.83 g/mol. Its IUPAC name is methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate
• PubChem CID: 163426042
• Molecular Formula: C40H43N7O4
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.34
• IUPAC Name: methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate
• SMILES: COC(=O)N[C@@H]1C[C@]1(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6CC[C@H](C)N6)[nH]c5c4)ccc32)[nH]1)C1CCOCC1
• InChI: InChI=1S/C40H43N7O4/c1-23-5-12-31(41-23)36-42-29-13-9-25(21-32(29)44-36)7-6-24-8-11-28-26(20-24)10-14-30-35(28)46-37(43-30)33-4-3-17-47(33)38(48)40(27-15-18-51-19-16-27)22-34(40)45-39(49)50-2/h8-11,13-14,20-21,23,27,31,33-34,41H,3-5,12,15-19,22H2,1-2H3,(H,42,44)(H,43,46)(H,45,49)/t23-,31-,33-,34+,40-/m0/s1
• InChIKey: AMPLYKGKCVPMSK-FQRKCTCZSA-N
• XLogP: 6.01
• TPSA: 137.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate?

The IUPAC name of methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate (CID 163426042) is methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate.

What is the SMILES notation for methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate?

The canonical SMILES for methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate is COC(=O)N[C@@H]1C[C@]1(C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(C#Cc4ccc5nc([C@@H]6CC[C@H](C)N6)[nH]c5c4)ccc32)[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate?

The InChIKey is AMPLYKGKCVPMSK-FQRKCTCZSA-N. The full InChI is InChI=1S/C40H43N7O4/c1-23-5-12-31(41-23)36-42-29-13-9-25(21-32(29)44-36)7-6-24-8-11-28-26(20-24)10-14-30-35(28)46-37(43-30)33-4-3-17-47(33)38(48)40(27-15-18-51-19-16-27)22-34(40)45-39(49)50-2/h8-11,13-14,20-21,23,27,31,33-34,41H,3-5,12,15-19,22H2,1-2H3,(H,42,44)(H,43,46)(H,45,49)/t23-,31-,33-,34+,40-/m0/s1.

What are the key properties of methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate?

methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate has a molecular weight of 685.83 g/mol, XLogP of 6.01, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,2S)-2-[(2S)-2-[7-[2-[2-[(2S,5S)-5-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-(oxan-4-yl)cyclopropyl]carbamate is sourced from PubChem (CID 163426042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).