2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C30H37F3N4O5S2 — CID 10240278

IUPAC2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H37F3N4O5S2/c1-43-22-11-13-23(14-12-22)44(41,42)18-19-6-2-5-9-25(19)36-27(38)17-34-28(39)24-16-20(30(31,32)33)10-15-26(24)37-29(40)35-21-7-3-4-8-21/h10-16,19,21,25H,2-9,17-18H2,1H3,(H,34,39)(H,36,38)(H2,35,37,40)/t19-,25-/m0/s1
InChIKeyWXSRSSMFUQPPKJ-DFBJGRDBSA-N
MW654.78 g/mol
LogP5.37
Rot. Bonds10

About 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10240278) has the molecular formula C30H37F3N4O5S2 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10240278
Molecular FormulaC30H37F3N4O5S2
Molecular Weight654.78 g/mol
Exact Mass654.22
IUPAC Name2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H37F3N4O5S2/c1-43-22-11-13-23(14-12-22)44(41,42)18-19-6-2-5-9-25(19)36-27(38)17-34-28(39)24-16-20(30(31,32)33)10-15-26(24)37-29(40)35-21-7-3-4-8-21/h10-16,19,21,25H,2-9,17-18H2,1H3,(H,34,39)(H,36,38)(H2,35,37,40)/t19-,25-/m0/s1
InChIKeyWXSRSSMFUQPPKJ-DFBJGRDBSA-N
XLogP5.37
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 24801689
Bms ccr2 22
CID 24801690
2-(3,3-diethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10129343
tert-butyl 2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenylcarbamate
CID 10153431
2-(3-ethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175423
2-amino-N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175425
2-(3-isopropylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10196988
2-amino-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10239671
2-(3,3-dimethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10312346
2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143112
N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 22143346
N-(2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenyl)pyrrolidine-1-carboxamide
CID 44583280

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10240278) is 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC2CCCC2)cc1.
What is the InChIKey of 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is WXSRSSMFUQPPKJ-DFBJGRDBSA-N. The full InChI is InChI=1S/C30H37F3N4O5S2/c1-43-22-11-13-23(14-12-22)44(41,42)18-19-6-2-5-9-25(19)36-27(38)17-34-28(39)24-16-20(30(31,32)33)10-15-26(24)37-29(40)35-21-7-3-4-8-21/h10-16,19,21,25H,2-9,17-18H2,1H3,(H,34,39)(H,36,38)(H2,35,37,40)/t19-,25-/m0/s1.
What are the key properties of 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 654.78 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10240278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).