benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C38H43F2N5O4S — CID 153426270

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 153426270) has the molecular formula C38H43F2N5O4S and a molecular weight of 703.86 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 153426270
• Molecular Formula: C38H43F2N5O4S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.30
• IUPAC Name: benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1
• InChI: InChI=1S/C38H43F2N5O4S/c1-6-32(46)43-17-16-38(23-43)19-27(20-38)45-29-13-12-26(18-28(29)41-35(45)42-34(47)31-15-14-30(50-31)33(39)40)21-44(24(2)37(3,4)5)36(48)49-22-25-10-8-7-9-11-25/h6-15,18,24,27,33H,1,16-17,19-23H2,2-5H3,(H,41,42,47)/t24-,27?,38?/m0/s1
• InChIKey: JOGLFMKRDDHMFN-NYNVTRHISA-N
• XLogP: 8.60
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 153426270) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.

What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is JOGLFMKRDDHMFN-NYNVTRHISA-N. The full InChI is InChI=1S/C38H43F2N5O4S/c1-6-32(46)43-17-16-38(23-43)19-27(20-38)45-29-13-12-26(18-28(29)41-35(45)42-34(47)31-15-14-30(50-31)33(39)40)21-44(24(2)37(3,4)5)36(48)49-22-25-10-8-7-9-11-25/h6-15,18,24,27,33H,1,16-17,19-23H2,2-5H3,(H,41,42,47)/t24-,27?,38?/m0/s1.

What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 703.86 g/mol, XLogP of 8.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 153426270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).