tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate

C75H140N16O27S — CID 159014696

IUPACtris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C15H28N2O6S.C14H25N5O3.3C14H27N3O3.2C2H2O4.H2O/c1-15(2,3)22-14(19)16-11-9-10(13(18)17(4)5)7-8-12(11)23-24(6,20)21;1-14(2,3)22-13(21)16-11-8-9(12(20)19(4)5)6-7-10(11)17-18-15;3*1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;2*3-1(4)2(5)6;/h10-12H,7-9H2,1-6H3,(H,16,19);9-11H,6-8H2,1-5H3,(H,16,21);3*9-11H,6-8,15H2,1-5H3,(H,16,19);2*(H,3,4)(H,5,6);1H2/t10-,11+,12+;4*9-,10-,11+;;;/m00000.../s1
InChIKeyAJYWQBJZRJOPQF-NRPUYCJESA-N
MW1730.10 g/mol
LogP4.33
Rot. Bonds13

About tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate

tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate (PubChem CID 159014696) has the molecular formula C75H140N16O27S and a molecular weight of 1730.10 g/mol. Its IUPAC name is tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate.

Molecular Properties

Compound Nametris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate
PubChem CID159014696
Molecular FormulaC75H140N16O27S
Molecular Weight1730.10 g/mol
Exact Mass1728.98
IUPAC Nametris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate
SMILESCN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1.O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C15H28N2O6S.C14H25N5O3.3C14H27N3O3.2C2H2O4.H2O/c1-15(2,3)22-14(19)16-11-9-10(13(18)17(4)5)7-8-12(11)23-24(6,20)21;1-14(2,3)22-13(21)16-11-8-9(12(20)19(4)5)6-7-10(11)17-18-15;3*1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;2*3-1(4)2(5)6;/h10-12H,7-9H2,1-6H3,(H,16,19);9-11H,6-8H2,1-5H3,(H,16,21);3*9-11H,6-8,15H2,1-5H3,(H,16,19);2*(H,3,4)(H,5,6);1H2/t10-,11+,12+;4*9-,10-,11+;;;/m00000.../s1
InChIKeyAJYWQBJZRJOPQF-NRPUYCJESA-N
XLogP4.33
TPSA644.09 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.10
LogP ≤ 54.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate with MolForge

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Related Compounds

bis(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid
CID 160533208
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 58084194
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 46913549
[(1R,2S,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclohexyl] methanesulfonate
CID 118661232
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
(1S,3R,4R)-4-amino-3-(2,2-dimethylpropanoylamino)-N,N-dimethylcyclohexane-1-carboxamide;oxalic acid;hydrate
CID 56596711
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-methylcyclohexyl]carbamate
CID 66792219
3-amino-4-azido-N,N-dimethylcyclohexane-1-carboxamide
CID 175412599

Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate?
The IUPAC name of tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate (CID 159014696) is tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate.
What is the SMILES notation for tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate?
The canonical SMILES for tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate is CN(C)C(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1.CN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C1.O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate?
The InChIKey is AJYWQBJZRJOPQF-NRPUYCJESA-N. The full InChI is InChI=1S/C15H28N2O6S.C14H25N5O3.3C14H27N3O3.2C2H2O4.H2O/c1-15(2,3)22-14(19)16-11-9-10(13(18)17(4)5)7-8-12(11)23-24(6,20)21;1-14(2,3)22-13(21)16-11-8-9(12(20)19(4)5)6-7-10(11)17-18-15;3*1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;2*3-1(4)2(5)6;/h10-12H,7-9H2,1-6H3,(H,16,19);9-11H,6-8H2,1-5H3,(H,16,21);3*9-11H,6-8,15H2,1-5H3,(H,16,19);2*(H,3,4)(H,5,6);1H2/t10-,11+,12+;4*9-,10-,11+;;;/m00000.../s1.
What are the key properties of tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate?
tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate has a molecular weight of 1730.10 g/mol, XLogP of 4.33, 13 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate);tert-butyl N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate;[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate;oxalic acid;hydrate is sourced from PubChem (CID 159014696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).