tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

C29H37F3N4O6S2 — CID 91429610

IUPACtert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H37F3N4O6S2/c1-28(2,3)42-27(39)36-24-11-5-18(29(30,31)32)14-22(24)26(38)34-15-25(37)35-23-12-6-19(33)13-17(23)16-44(40,41)21-9-7-20(43-4)8-10-21/h5,7-11,14,17,19,23H,6,12-13,15-16,33H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t17-,19+,23+/m1/s1
InChIKeyXPDXCLWNHHUGHQ-FHJLPGHOSA-N
MW658.77 g/mol
LogP4.59
Rot. Bonds9

About tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 91429610) has the molecular formula C29H37F3N4O6S2 and a molecular weight of 658.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID91429610
Molecular FormulaC29H37F3N4O6S2
Molecular Weight658.77 g/mol
Exact Mass658.21
IUPAC Nametert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
SMILESCSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](N)CC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H37F3N4O6S2/c1-28(2,3)42-27(39)36-24-11-5-18(29(30,31)32)14-22(24)26(38)34-15-25(37)35-23-12-6-19(33)13-17(23)16-44(40,41)21-9-7-20(43-4)8-10-21/h5,7-11,14,17,19,23H,6,12-13,15-16,33H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t17-,19+,23+/m1/s1
InChIKeyXPDXCLWNHHUGHQ-FHJLPGHOSA-N
XLogP4.59
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.77
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
2-amino-N-[2-[[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 91110828
[2-[[2-[[5-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 87462825
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
N-[2-[[(1S,2R,4R)-4-(diaminomethylideneamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10196769
tert-butyl N-[2-[[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 18426225
2-N-[2-[[(1S,2R,4R)-4-amino-2-propylcyclohexyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 69287342
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 87463349
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
N-[2-[[(1S,2R,4R)-4-(dicyclopropylmethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10129330
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is CSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](N)CC[C@@H]2NC(=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-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XPDXCLWNHHUGHQ-FHJLPGHOSA-N. The full InChI is InChI=1S/C29H37F3N4O6S2/c1-28(2,3)42-27(39)36-24-11-5-18(29(30,31)32)14-22(24)26(38)34-15-25(37)35-23-12-6-19(33)13-17(23)16-44(40,41)21-9-7-20(43-4)8-10-21/h5,7-11,14,17,19,23H,6,12-13,15-16,33H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)/t17-,19+,23+/m1/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[[2-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 658.77 g/mol, XLogP of 4.59, 9 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-[[(1S,2S,4S)-4-amino-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 91429610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).