tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C39H47F2N5O5S — CID 153426260

IUPACtert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H47F2N5O5S/c1-24(37(2,3)4)45(36(49)50-21-25-11-9-8-10-12-25)20-26-13-14-29-28(17-26)42-34(43-33(47)31-16-15-30(52-31)32(40)41)46(29)27-18-39(19-27)22-44(23-39)35(48)51-38(5,6)7/h8-17,24,27,32H,18-23H2,1-7H3,(H,42,43,47)/t24-/m0/s1
InChIKeyJXIZPNABXSGUCD-DEOSSOPVSA-N
MW735.90 g/mol
LogP9.43
Rot. Bonds9

About tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 153426260) has the molecular formula C39H47F2N5O5S and a molecular weight of 735.90 g/mol. Its IUPAC name is tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID153426260
Molecular FormulaC39H47F2N5O5S
Molecular Weight735.90 g/mol
Exact Mass735.33
IUPAC Nametert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C39H47F2N5O5S/c1-24(37(2,3)4)45(36(49)50-21-25-11-9-8-10-12-25)20-26-13-14-29-28(17-26)42-34(43-33(47)31-16-15-30(52-31)32(40)41)46(29)27-18-39(19-27)22-44(23-39)35(48)51-38(5,6)7/h8-17,24,27,32H,18-23H2,1-7H3,(H,42,43,47)/t24-/m0/s1
InChIKeyJXIZPNABXSGUCD-DEOSSOPVSA-N
XLogP9.43
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.90
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

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-[[[(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-(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-[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-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331536
N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331537
N-[1-[[(2R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331681
N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73332299
1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
CID 118303516
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737298
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737323
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 153426260) is tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(C1)CN(C(=O)OC(C)(C)C)C2)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is JXIZPNABXSGUCD-DEOSSOPVSA-N. The full InChI is InChI=1S/C39H47F2N5O5S/c1-24(37(2,3)4)45(36(49)50-21-25-11-9-8-10-12-25)20-26-13-14-29-28(17-26)42-34(43-33(47)31-16-15-30(52-31)32(40)41)46(29)27-18-39(19-27)22-44(23-39)35(48)51-38(5,6)7/h8-17,24,27,32H,18-23H2,1-7H3,(H,42,43,47)/t24-/m0/s1.
What are the key properties of tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 735.90 g/mol, XLogP of 9.43, 9 rotatable bonds, 1 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-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 153426260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).