tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate

C28H44N2O2 — CID 138712113

IUPACtert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
SMILESCC/C(=C\c1ccccc1)[C@@H]1CC1NC1CCC(NCC(C)(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H44N2O2/c1-7-21(17-20-11-9-8-10-12-20)24-18-25(24)30-23-15-13-22(14-16-23)29-19-28(5,6)26(31)32-27(2,3)4/h8-12,17,22-25,29-30H,7,13-16,18-19H2,1-6H3/b21-17+/t22?,23?,24-,25?/m0/s1
InChIKeyQXSGHVPNVMRVIO-FVRWGACQSA-N
MW440.67 g/mol
LogP5.73
Rot. Bonds9

About tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate

tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate (PubChem CID 138712113) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
PubChem CID138712113
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Nametert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate
SMILESCC/C(=C\c1ccccc1)[C@@H]1CC1NC1CCC(NCC(C)(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H44N2O2/c1-7-21(17-20-11-9-8-10-12-20)24-18-25(24)30-23-15-13-22(14-16-23)29-19-28(5,6)26(31)32-27(2,3)4/h8-12,17,22-25,29-30H,7,13-16,18-19H2,1-6H3/b21-17+/t22?,23?,24-,25?/m0/s1
InChIKeyQXSGHVPNVMRVIO-FVRWGACQSA-N
XLogP5.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate with MolForge

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Related Compounds

1-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 122641119
2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 138711790
4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one
CID 122641251
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-one;hydrochloride
CID 122641252
5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
[4-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641259
[4-[[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclohexyl]carbamic acid
CID 122641260
(4S)-4-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-2-one
CID 134481119
tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate;tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoate;trans-(1R,2S)-N-chloro-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine
CID 162035054
2-[4-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyrazol-1-yl]acetic acid;dihydrochloride
CID 122641223
2-[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]-N-propan-2-ylacetamide
CID 134468982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate (CID 138712113) is tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate is CC/C(=C\c1ccccc1)[C@@H]1CC1NC1CCC(NCC(C)(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate?
The InChIKey is QXSGHVPNVMRVIO-FVRWGACQSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-7-21(17-20-11-9-8-10-12-20)24-18-25(24)30-23-15-13-22(14-16-23)29-19-28(5,6)26(31)32-27(2,3)4/h8-12,17,22-25,29-30H,7,13-16,18-19H2,1-6H3/b21-17+/t22?,23?,24-,25?/m0/s1.
What are the key properties of tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate?
tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate has a molecular weight of 440.67 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoate is sourced from PubChem (CID 138712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).