tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate

C36H48ClN5O6S — CID 67345394

IUPACtert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
SMILESCN(CCCl)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2C1
InChIInChI=1S/C36H48ClN5O6S/c1-36(2,3)48-35(44)40-18-20-41(21-19-40)49(45,46)38-34(43)26-14-15-28-30(22-26)42-23-27(39(4)17-16-37)24-47-31-13-9-8-12-29(31)33(42)32(28)25-10-6-5-7-11-25/h8-9,12-15,22,25,27H,5-7,10-11,16-21,23-24H2,1-4H3,(H,38,43)/t27-/m1/s1
InChIKeyATMOZLLHZFYIHZ-HHHXNRCGSA-N
MW714.33 g/mol
LogP5.81
Rot. Bonds7

About tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate (PubChem CID 67345394) has the molecular formula C36H48ClN5O6S and a molecular weight of 714.33 g/mol. Its IUPAC name is tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
PubChem CID67345394
Molecular FormulaC36H48ClN5O6S
Molecular Weight714.33 g/mol
Exact Mass713.30
IUPAC Nametert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
SMILESCN(CCCl)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2C1
InChIInChI=1S/C36H48ClN5O6S/c1-36(2,3)48-35(44)40-18-20-41(21-19-40)49(45,46)38-34(43)26-14-15-28-30(22-26)42-23-27(39(4)17-16-37)24-47-31-13-9-8-12-29(31)33(42)32(28)25-10-6-5-7-11-25/h8-9,12-15,22,25,27H,5-7,10-11,16-21,23-24H2,1-4H3,(H,38,43)/t27-/m1/s1
InChIKeyATMOZLLHZFYIHZ-HHHXNRCGSA-N
XLogP5.81
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.33
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-[[(10R)-15-(3-chloropropylsulfonylcarbamoyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]-methylamino]ethyl]carbamate
CID 86622849
(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
CID 66673929
19-cyclohexyl-10-[methyl-[2-(methylamino)ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994521
methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343719
methyl (10R)-19-cyclohexyl-10-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674302
19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994448
methyl 19-cyclohexyl-10-[2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343754
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 67344575
methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 50994751
tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate
CID 123139489
methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68507210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate (CID 67345394) is tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate is CN(CCCl)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3n2C1.
What is the InChIKey of tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate?
The InChIKey is ATMOZLLHZFYIHZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H48ClN5O6S/c1-36(2,3)48-35(44)40-18-20-41(21-19-40)49(45,46)38-34(43)26-14-15-28-30(22-26)42-23-27(39(4)17-16-37)24-47-31-13-9-8-12-29(31)33(42)32(28)25-10-6-5-7-11-25/h8-9,12-15,22,25,27H,5-7,10-11,16-21,23-24H2,1-4H3,(H,38,43)/t27-/m1/s1.
What are the key properties of tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate has a molecular weight of 714.33 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67345394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).