tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C32H43F3N4O6S2 — CID 142805923

IUPACtert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)CC2CC(NC(C)C)CCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H43F3N4O6S2/c1-19(2)37-22-8-14-26(20(15-22)18-47(43,44)24-11-9-23(46-6)10-12-24)38-28(40)17-36-29(41)25-16-21(32(33,34)35)7-13-27(25)39-30(42)45-31(3,4)5/h7,9-13,16,19-20,22,26,37H,8,14-15,17-18H2,1-6H3,(H,36,41)(H,38,40)(H,39,42)
InChIKeyAPRJTRDUNVYCMY-UHFFFAOYSA-N
MW700.85 g/mol
LogP5.63
Rot. Bonds11

About tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 142805923) has the molecular formula C32H43F3N4O6S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID142805923
Molecular FormulaC32H43F3N4O6S2
Molecular Weight700.85 g/mol
Exact Mass700.26
IUPAC Nametert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)CC2CC(NC(C)C)CCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H43F3N4O6S2/c1-19(2)37-22-8-14-26(20(15-22)18-47(43,44)24-11-9-23(46-6)10-12-24)38-28(40)17-36-29(41)25-16-21(32(33,34)35)7-13-27(25)39-30(42)45-31(3,4)5/h7,9-13,16,19-20,22,26,37H,8,14-15,17-18H2,1-6H3,(H,36,41)(H,38,40)(H,39,42)
InChIKeyAPRJTRDUNVYCMY-UHFFFAOYSA-N
XLogP5.63
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 91429610
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
N-[2-[[(1S,2R,4R)-4-(dicyclopropylmethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10129330
N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 57335016
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68830547
tert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69287296
N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10153247
N-[2-[[(1S,2R,4R)-4-(diaminomethylideneamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10196769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (CID 142805923) is tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CSc1ccc(S(=O)(=O)CC2CC(NC(C)C)CCC2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is APRJTRDUNVYCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N4O6S2/c1-19(2)37-22-8-14-26(20(15-22)18-47(43,44)24-11-9-23(46-6)10-12-24)38-28(40)17-36-29(41)25-16-21(32(33,34)35)7-13-27(25)39-30(42)45-31(3,4)5/h7,9-13,16,19-20,22,26,37H,8,14-15,17-18H2,1-6H3,(H,36,41)(H,38,40)(H,39,42).
What are the key properties of tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 700.85 g/mol, XLogP of 5.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 142805923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).