tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate

C33H35N5O7S — CID 66755250

IUPACtert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n([C@@H](C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)c3ccccc3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C33H35N5O7S/c1-33(2,3)45-31(40)35-24-11-8-18-36(21-24)30(39)29(23-9-6-5-7-10-23)37-28-19-22(20-34)12-17-27(28)38(32(37)41)46(42,43)26-15-13-25(44-4)14-16-26/h5-7,9-10,12-17,19,24,29H,8,11,18,21H2,1-4H3,(H,35,40)/t24?,29-/m1/s1
InChIKeyZYDZWLBQQGWUJQ-HOINCLMKSA-N
MW645.74 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate (PubChem CID 66755250) has the molecular formula C33H35N5O7S and a molecular weight of 645.74 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate
PubChem CID66755250
Molecular FormulaC33H35N5O7S
Molecular Weight645.74 g/mol
Exact Mass645.23
IUPAC Nametert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)n2c(=O)n([C@@H](C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)c3ccccc3)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C33H35N5O7S/c1-33(2,3)45-31(40)35-24-11-8-18-36(21-24)30(39)29(23-9-6-5-7-10-23)37-28-19-22(20-34)12-17-27(28)38(32(37)41)46(42,43)26-15-13-25(44-4)14-16-26/h5-7,9-10,12-17,19,24,29H,8,11,18,21H2,1-4H3,(H,35,40)/t24?,29-/m1/s1
InChIKeyZYDZWLBQQGWUJQ-HOINCLMKSA-N
XLogP4.03
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.74
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[1-[2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate
CID 66754991
1-(4-methoxyphenyl)sulfonyl-2-oxo-3-[2-oxo-1-phenyl-2-[3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 66755238
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-(3-piperazin-1-ylpiperidin-1-yl)ethyl]benzimidazol-2-one
CID 66755658
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[3-(piperidin-4-ylamino)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66755157
3-[2-[3-[(4-benzylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-[4-(2-fluoroethoxy)phenyl]sulfonyl-2-oxobenzimidazole-5-carbonitrile
CID 87136304
5-chloro-1-(4-methoxyphenyl)sulfonyl-3-[2-oxo-1-phenyl-2-[(3R)-3-piperazin-1-ylpyrrolidin-1-yl]ethyl]benzimidazol-2-one
CID 66754702
3-[2-[(3S)-3-(4-benzylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-5-chloro-1-(4-methoxyphenyl)sulfonylbenzimidazol-2-one
CID 66755333
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
[(3R)-1-[(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidin-3-yl]carbamic acid
CID 122516306
1-[(5-methyl-2-pyridinyl)sulfonyl]-2-oxo-3-[2-oxo-1-phenyl-2-[(3S)-3-(4-propylpiperazin-1-yl)pyrrolidin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 66755626
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate (CID 66755250) is tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate is COc1ccc(S(=O)(=O)n2c(=O)n([C@@H](C(=O)N3CCCC(NC(=O)OC(C)(C)C)C3)c3ccccc3)c3cc(C#N)ccc32)cc1.
What is the InChIKey of tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate?
The InChIKey is ZYDZWLBQQGWUJQ-HOINCLMKSA-N. The full InChI is InChI=1S/C33H35N5O7S/c1-33(2,3)45-31(40)35-24-11-8-18-36(21-24)30(39)29(23-9-6-5-7-10-23)37-28-19-22(20-34)12-17-27(28)38(32(37)41)46(42,43)26-15-13-25(44-4)14-16-26/h5-7,9-10,12-17,19,24,29H,8,11,18,21H2,1-4H3,(H,35,40)/t24?,29-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate has a molecular weight of 645.74 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2R)-2-[6-cyano-3-(4-methoxyphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-2-phenylacetyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66755250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).