tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C40H49F2N5O5S — CID 153426274

IUPACtert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C40H49F2N5O5S/c1-25(38(2,3)4)46(37(50)51-23-26-11-9-8-10-12-26)22-27-13-14-30-29(19-27)43-35(44-34(48)32-16-15-31(53-32)33(41)42)47(30)28-20-40(21-28)17-18-45(24-40)36(49)52-39(5,6)7/h8-16,19,25,28,33H,17-18,20-24H2,1-7H3,(H,43,44,48)/t25-,28?,40?/m0/s1
InChIKeyAXUBBVKNQDUBHD-KNRGVGFCSA-N
MW749.93 g/mol
LogP9.82
Rot. Bonds9

About tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 153426274) has the molecular formula C40H49F2N5O5S and a molecular weight of 749.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID153426274
Molecular FormulaC40H49F2N5O5S
Molecular Weight749.93 g/mol
Exact Mass749.34
IUPAC Nametert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C40H49F2N5O5S/c1-25(38(2,3)4)46(37(50)51-23-26-11-9-8-10-12-26)22-27-13-14-30-29(19-27)43-35(44-34(48)32-16-15-31(53-32)33(41)42)47(30)28-20-40(21-28)17-18-45(24-40)36(49)52-39(5,6)7/h8-16,19,25,28,33H,17-18,20-24H2,1-7H3,(H,43,44,48)/t25-,28?,40?/m0/s1
InChIKeyAXUBBVKNQDUBHD-KNRGVGFCSA-N
XLogP9.82
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.93
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Prn-694
CID 90044055
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
5-(difluoromethyl)-N-[5-(morpholin-4-ylmethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277599
5-(difluoromethyl)-N-[5-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277748
5-(1,1-difluoroethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277780
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277586
5-(1,1-difluoro-2-hydroxyethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277650
5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277678
5-(difluoromethyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-5-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277749
5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277753
5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440927
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 153426274) is tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is AXUBBVKNQDUBHD-KNRGVGFCSA-N. The full InChI is InChI=1S/C40H49F2N5O5S/c1-25(38(2,3)4)46(37(50)51-23-26-11-9-8-10-12-26)22-27-13-14-30-29(19-27)43-35(44-34(48)32-16-15-31(53-32)33(41)42)47(30)28-20-40(21-28)17-18-45(24-40)36(49)52-39(5,6)7/h8-16,19,25,28,33H,17-18,20-24H2,1-7H3,(H,43,44,48)/t25-,28?,40?/m0/s1.
What are the key properties of tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 749.93 g/mol, XLogP of 9.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 153426274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).