tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate

C35H33F2N5O5S — CID 126737582

IUPACtert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC(=O)OCc5ccccc5)ccc43)cc21
InChIInChI=1S/C35H33F2N5O5S/c1-35(2,3)47-34(45)41-16-15-23-10-11-24(18-27(23)41)42-26-12-9-22(19-38-33(44)46-20-21-7-5-4-6-8-21)17-25(26)39-32(42)40-31(43)29-14-13-28(48-29)30(36)37/h4-14,17-18,30H,15-16,19-20H2,1-3H3,(H,38,44)(H,39,40,43)
InChIKeyVVOORENGSOVGPF-UHFFFAOYSA-N
MW673.74 g/mol
LogP8.00
Rot. Bonds8

About tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate

tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate (PubChem CID 126737582) has the molecular formula C35H33F2N5O5S and a molecular weight of 673.74 g/mol. Its IUPAC name is tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate
PubChem CID126737582
Molecular FormulaC35H33F2N5O5S
Molecular Weight673.74 g/mol
Exact Mass673.22
IUPAC Nametert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(-n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC(=O)OCc5ccccc5)ccc43)cc21
InChIInChI=1S/C35H33F2N5O5S/c1-35(2,3)47-34(45)41-16-15-23-10-11-24(18-27(23)41)42-26-12-9-22(19-38-33(44)46-20-21-7-5-4-6-8-21)17-25(26)39-32(42)40-31(43)29-14-13-28(48-29)30(36)37/h4-14,17-18,30H,15-16,19-20H2,1-3H3,(H,38,44)(H,39,40,43)
InChIKeyVVOORENGSOVGPF-UHFFFAOYSA-N
XLogP8.00
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.74
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate (CID 126737582) is tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(-n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CNC(=O)OCc5ccccc5)ccc43)cc21.
What is the InChIKey of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is VVOORENGSOVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O5S/c1-35(2,3)47-34(45)41-16-15-23-10-11-24(18-27(23)41)42-26-12-9-22(19-38-33(44)46-20-21-7-5-4-6-8-21)17-25(26)39-32(42)40-31(43)29-14-13-28(48-29)30(36)37/h4-14,17-18,30H,15-16,19-20H2,1-3H3,(H,38,44)(H,39,40,43).
What are the key properties of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 673.74 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 126737582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).