tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride

C37H70ClN5O8 — CID 159578071

IUPACtert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C(=O)O.CC(C)NC(=O)[C@@H]1CCCC[C@@H]1N.CC(C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H28N2O3.C12H21NO4.C10H20N2O.ClH/c1-10(2)16-13(18)11-8-6-7-9-12(11)17-14(19)20-15(3,4)5;1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15;1-7(2)12-10(13)8-5-3-4-6-9(8)11;/h10-12H,6-9H2,1-5H3,(H,16,18)(H,17,19);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-9H,3-6,11H2,1-2H3,(H,12,13);1H/t11-,12+;2*8-,9+;/m111./s1
InChIKeyASVVQQNLQVWMNE-REXJMYHGSA-N
MW748.45 g/mol
LogP6.20
Rot. Bonds7

About tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride

tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 159578071) has the molecular formula C37H70ClN5O8 and a molecular weight of 748.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID159578071
Molecular FormulaC37H70ClN5O8
Molecular Weight748.45 g/mol
Exact Mass747.49
IUPAC Nametert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C(=O)O.CC(C)NC(=O)[C@@H]1CCCC[C@@H]1N.CC(C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C15H28N2O3.C12H21NO4.C10H20N2O.ClH/c1-10(2)16-13(18)11-8-6-7-9-12(11)17-14(19)20-15(3,4)5;1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15;1-7(2)12-10(13)8-5-3-4-6-9(8)11;/h10-12H,6-9H2,1-5H3,(H,16,18)(H,17,19);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-9H,3-6,11H2,1-2H3,(H,12,13);1H/t11-,12+;2*8-,9+;/m111./s1
InChIKeyASVVQQNLQVWMNE-REXJMYHGSA-N
XLogP6.20
TPSA198.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.45
LogP ≤ 56.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
2-amino-N-propan-2-ylcyclooctane-1-carboxamide;hydrochloride
CID 119668927
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[(1S,2S)-2-aminocyclopentyl]carbamate
CID 17040218
cis-(1R,2S)-2-amino-N-propan-2-ylcyclopentane-1-carboxamide
CID 67437509
trans-(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-[[(1S,2S)-2-[[(3R)-4,4,4-trifluoro-3-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexanecarbonyl]amino]cyclohexanecarbonyl]amino]butanoyl]amino]cyclohexane-1-carboxylic acid
CID 102368557
2-[(2-aminocyclohexanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 64851846
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate
CID 139187099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride (CID 159578071) is tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C(=O)O.CC(C)NC(=O)[C@@H]1CCCC[C@@H]1N.CC(C)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is ASVVQQNLQVWMNE-REXJMYHGSA-N. The full InChI is InChI=1S/C15H28N2O3.C12H21NO4.C10H20N2O.ClH/c1-10(2)16-13(18)11-8-6-7-9-12(11)17-14(19)20-15(3,4)5;1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15;1-7(2)12-10(13)8-5-3-4-6-9(8)11;/h10-12H,6-9H2,1-5H3,(H,16,18)(H,17,19);8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15);7-9H,3-6,11H2,1-2H3,(H,12,13);1H/t11-,12+;2*8-,9+;/m111./s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride?
tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 748.45 g/mol, XLogP of 6.20, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 159578071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).