tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride

C56H94Cl2N6O9 — CID 157423613

IUPACtert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2N)C1.CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)C1.Cl.Cl
InChIInChI=1S/C28H45N3O4.C15H30N2O.C13H17NO4.2ClH/c1-5-34-20-22-9-8-16-31(18-22)19-24-10-6-7-11-25(24)30-26(32)23-14-12-21(13-15-23)17-29-27(33)35-28(2,3)4;1-2-18-12-13-6-5-9-17(10-13)11-14-7-3-4-8-15(14)16;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;;/h12-15,22,24-25H,5-11,16-20H2,1-4H3,(H,29,33)(H,30,32);13-15H,2-12,16H2,1H3;4-7H,8H2,1-3H3,(H,14,17)(H,15,16);2*1H/t22-,24-,25+;13-,14-,15+;;;/m11.../s1
InChIKeyNXLBNRFETLNTGR-KISJCHGUSA-N
MW1066.31 g/mol
LogP10.25
Rot. Bonds17

About tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride

tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride (PubChem CID 157423613) has the molecular formula C56H94Cl2N6O9 and a molecular weight of 1066.31 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride
PubChem CID157423613
Molecular FormulaC56H94Cl2N6O9
Molecular Weight1066.31 g/mol
Exact Mass1064.65
IUPAC Nametert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2N)C1.CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)C1.Cl.Cl
InChIInChI=1S/C28H45N3O4.C15H30N2O.C13H17NO4.2ClH/c1-5-34-20-22-9-8-16-31(18-22)19-24-10-6-7-11-25(24)30-26(32)23-14-12-21(13-15-23)17-29-27(33)35-28(2,3)4;1-2-18-12-13-6-5-9-17(10-13)11-14-7-3-4-8-15(14)16;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;;/h12-15,22,24-25H,5-11,16-20H2,1-4H3,(H,29,33)(H,30,32);13-15H,2-12,16H2,1H3;4-7H,8H2,1-3H3,(H,14,17)(H,15,16);2*1H/t22-,24-,25+;13-,14-,15+;;;/m11.../s1
InChIKeyNXLBNRFETLNTGR-KISJCHGUSA-N
XLogP10.25
TPSA194.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.31
LogP ≤ 510.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride with MolForge

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Related Compounds

cis-(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;N-[(1R,2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]-4-imidazol-1-ylbenzamide;4-imidazol-1-ylbenzoic acid;hydrochloride
CID 162080390
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
4-(aminomethyl)-N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]benzamide
CID 59007507
tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 158128680
tert-butyl N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007612
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 69089063
4-chloro-N-[(2S)-2-[[3-(prop-2-enoxymethyl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 89323535
tert-butyl N-[(2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 143571188
N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;4-(1,3-oxazol-5-yl)benzoic acid;hydrochloride
CID 160559334
cis-(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;4-methoxy-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 159696252
tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007490
4-butanimidoyl-N-[2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]benzamide
CID 174592791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride?
The IUPAC name of tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride (CID 157423613) is tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride.
What is the SMILES notation for tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride?
The canonical SMILES for tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride is CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1.CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2N)C1.CCOC[C@@H]1CCCN(C[C@H]2CCCC[C@@H]2NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)C1.Cl.Cl.
What is the InChIKey of tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride?
The InChIKey is NXLBNRFETLNTGR-KISJCHGUSA-N. The full InChI is InChI=1S/C28H45N3O4.C15H30N2O.C13H17NO4.2ClH/c1-5-34-20-22-9-8-16-31(18-22)19-24-10-6-7-11-25(24)30-26(32)23-14-12-21(13-15-23)17-29-27(33)35-28(2,3)4;1-2-18-12-13-6-5-9-17(10-13)11-14-7-3-4-8-15(14)16;1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16;;/h12-15,22,24-25H,5-11,16-20H2,1-4H3,(H,29,33)(H,30,32);13-15H,2-12,16H2,1H3;4-7H,8H2,1-3H3,(H,14,17)(H,15,16);2*1H/t22-,24-,25+;13-,14-,15+;;;/m11.../s1.
What are the key properties of tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride?
tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride has a molecular weight of 1066.31 g/mol, XLogP of 10.25, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamoyl]phenyl]methyl]carbamate;cis-(1S,2R)-2-[[(3R)-3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexan-1-amine;4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 157423613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).