tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride

C46H69Cl3N10O15 — CID 167657760

IUPACtert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride
SMILESCCOC(=O)C(=O)Nc1ccc(Cl)cn1.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](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.Cl.O=C(O)C(=O)O
InChIInChI=1S/C21H30ClN5O5.C14H27N3O3.C9H9ClN2O3.C2H2O4.ClH/c1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16;1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;1-2-15-9(14)8(13)12-7-4-3-6(10)5-11-7;3-1(4)2(5)6;/h7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29);9-11H,6-8,15H2,1-5H3,(H,16,19);3-5H,2H2,1H3,(H,11,12,13);(H,3,4)(H,5,6);1H/t12-,14-,15+;9-,10-,11+;;;/m00.../s1
InChIKeyCCNJTHOXTIETNU-OZOOYQAXSA-N
MW1108.47 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride

tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride (PubChem CID 167657760) has the molecular formula C46H69Cl3N10O15 and a molecular weight of 1108.47 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride
PubChem CID167657760
Molecular FormulaC46H69Cl3N10O15
Molecular Weight1108.47 g/mol
Exact Mass1106.40
IUPAC Nametert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride
SMILESCCOC(=O)C(=O)Nc1ccc(Cl)cn1.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](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.Cl.O=C(O)C(=O)O
InChIInChI=1S/C21H30ClN5O5.C14H27N3O3.C9H9ClN2O3.C2H2O4.ClH/c1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16;1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;1-2-15-9(14)8(13)12-7-4-3-6(10)5-11-7;3-1(4)2(5)6;/h7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29);9-11H,6-8,15H2,1-5H3,(H,16,19);3-5H,2H2,1H3,(H,11,12,13);(H,3,4)(H,5,6);1H/t12-,14-,15+;9-,10-,11+;;;/m00.../s1
InChIKeyCCNJTHOXTIETNU-OZOOYQAXSA-N
XLogP3.85
TPSA357.28 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.47
LogP ≤ 53.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride with MolForge

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Related Compounds

N'-(5-chloro-2-pyridinyl)-N-[4-(dimethylcarbamoyl)-2-(methanesulfonamido)cyclohexyl]oxamide
CID 175687289
tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 68980574
N-[(1S,2R,4S)-2-amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;bis(N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide);methane;4-methylbenzenesulfonic acid;5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;hydrate;hydrochloride
CID 158332935
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 46913549
tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 59676951
tert-butyl N-[(3R)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-prop-2-enylpiperidin-3-yl]carbamate
CID 143305496
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridine-2-carbonyl)amino]cyclohexyl]oxamide;hydrochloride
CID 68590714
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-hydrazinylcyclohexyl]carbamate
CID 118033759
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
CID 11541559
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carbonyl)amino]cyclohexyl]oxamide
CID 118753693
N-[(1S,2R,4S)-2-[(1-cyclohexa-2,4-dien-1-ylsulfonylpiperidine-4-carbonyl)amino]-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-methyl-2-pyridinyl)oxamide
CID 142914929
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride?
The IUPAC name of tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride (CID 167657760) is tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride?
The canonical SMILES for tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride is CCOC(=O)C(=O)Nc1ccc(Cl)cn1.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](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.Cl.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride?
The InChIKey is CCNJTHOXTIETNU-OZOOYQAXSA-N. The full InChI is InChI=1S/C21H30ClN5O5.C14H27N3O3.C9H9ClN2O3.C2H2O4.ClH/c1-21(2,3)32-20(31)25-15-10-12(19(30)27(4)5)6-8-14(15)24-17(28)18(29)26-16-9-7-13(22)11-23-16;1-14(2,3)20-13(19)16-11-8-9(6-7-10(11)15)12(18)17(4)5;1-2-15-9(14)8(13)12-7-4-3-6(10)5-11-7;3-1(4)2(5)6;/h7,9,11-12,14-15H,6,8,10H2,1-5H3,(H,24,28)(H,25,31)(H,23,26,29);9-11H,6-8,15H2,1-5H3,(H,16,19);3-5H,2H2,1H3,(H,11,12,13);(H,3,4)(H,5,6);1H/t12-,14-,15+;9-,10-,11+;;;/m00.../s1.
What are the key properties of tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride?
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride has a molecular weight of 1108.47 g/mol, XLogP of 3.85, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride is sourced from PubChem (CID 167657760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).