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

C27H41F3N4O7S — CID 69287296

IUPACtert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2NC(=O)OC(C)(C)C)[C@@H](CS(C)(=O)=O)C1
InChIInChI=1S/C27H41F3N4O7S/c1-16(2)34(6)18-8-10-21(17(12-18)15-42(7,38)39)32-23(35)14-31-24(36)20-13-19(40-27(28,29)30)9-11-22(20)33-25(37)41-26(3,4)5/h9,11,13,16-18,21H,8,10,12,14-15H2,1-7H3,(H,31,36)(H,32,35)(H,33,37)/t17-,18-,21+/m1/s1
InChIKeyBDWNNFYJDRAPEG-OPYAIIAOSA-N
MW622.71 g/mol
LogP3.70
Rot. Bonds10

About 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

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 (PubChem CID 69287296) has the molecular formula C27H41F3N4O7S and a molecular weight of 622.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
PubChem CID69287296
Molecular FormulaC27H41F3N4O7S
Molecular Weight622.71 g/mol
Exact Mass622.26
IUPAC Nametert-butyl N-[2-[[2-[[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2NC(=O)OC(C)(C)C)[C@@H](CS(C)(=O)=O)C1
InChIInChI=1S/C27H41F3N4O7S/c1-16(2)34(6)18-8-10-21(17(12-18)15-42(7,38)39)32-23(35)14-31-24(36)20-13-19(40-27(28,29)30)9-11-22(20)33-25(37)41-26(3,4)5/h9,11,13,16-18,21H,8,10,12,14-15H2,1-7H3,(H,31,36)(H,32,35)(H,33,37)/t17-,18-,21+/m1/s1
InChIKeyBDWNNFYJDRAPEG-OPYAIIAOSA-N
XLogP3.70
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 69035488
tert-butyl N-[2-[[(3S)-1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 91385815
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
N-[2-[[2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69284580
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
tert-butyl 3-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]propanoate
CID 69285461
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
N-[2-[[(1S,2R,4R)-4-(dimethylamino)-2-ethylcyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 69285615
N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
CID 68636542
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
tert-butyl N-[2-[[2-[[(3R)-1-[(6-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
CID 58839053
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(OC(F)(F)F)ccc2NC(=O)OC(C)(C)C)[C@@H](CS(C)(=O)=O)C1.
What is the InChIKey of 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?
The InChIKey is BDWNNFYJDRAPEG-OPYAIIAOSA-N. The full InChI is InChI=1S/C27H41F3N4O7S/c1-16(2)34(6)18-8-10-21(17(12-18)15-42(7,38)39)32-23(35)14-31-24(36)20-13-19(40-27(28,29)30)9-11-22(20)33-25(37)41-26(3,4)5/h9,11,13,16-18,21H,8,10,12,14-15H2,1-7H3,(H,31,36)(H,32,35)(H,33,37)/t17-,18-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.71 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69287296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).