methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H36N6O3 — CID 122592087

About methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122592087) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122592087
• Molecular Formula: C35H36N6O3
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.28
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1nc2ccc(C#Cc3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C35H36N6O3/c1-5-31-37-27-15-11-23(18-28(27)38-31)9-8-22-10-12-25-19-26(14-13-24(25)17-22)29-20-36-33(39-29)30-7-6-16-41(30)34(42)32(21(2)3)40-35(43)44-4/h10-15,17-21,30,32H,5-7,16H2,1-4H3,(H,36,39)(H,37,38)(H,40,43)/t30-,32?/m0/s1
• InChIKey: FZDPERDLOLLNAH-TZYYSAMKSA-N
• XLogP: 6.11
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122592087) is methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1nc2ccc(C#Cc3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1.

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

The InChIKey is FZDPERDLOLLNAH-TZYYSAMKSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-5-31-37-27-15-11-23(18-28(27)38-31)9-8-22-10-12-25-19-26(14-13-24(25)17-22)29-20-36-33(39-29)30-7-6-16-41(30)34(42)32(21(2)3)40-35(43)44-4/h10-15,17-21,30,32H,5-7,16H2,1-4H3,(H,36,39)(H,37,38)(H,40,43)/t30-,32?/m0/s1.

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

methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 588.71 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[6-[2-(2-ethyl-3H-benzimidazol-5-yl)ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122592087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).