[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate

C36H56N6O9S — CID 171794623

IUPAC[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCC(C)(C)OC(=O)NCCCCCCNS(=O)(=O)C1CCC(Nc2cc([C@H]3CC[C@@H](OC(=O)Oc4ccc([N+](=O)[O-])cc4)C3)n(C(C)(C)C)n2)CC1
InChIInChI=1S/C36H56N6O9S/c1-35(2,3)41-31(25-11-16-29(23-25)50-34(44)49-28-17-14-27(15-18-28)42(45)46)24-32(40-41)39-26-12-19-30(20-13-26)52(47,48)38-22-10-8-7-9-21-37-33(43)51-36(4,5)6/h14-15,17-18,24-26,29-30,38H,7-13,16,19-23H2,1-6H3,(H,37,43)(H,39,40)/t25-,26?,29+,30?/m0/s1
InChIKeyBZDSSFQTAJLXAT-YPQGXEFISA-N
MW748.94 g/mol
LogP7.13
Rot. Bonds15

About [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate

[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate (PubChem CID 171794623) has the molecular formula C36H56N6O9S and a molecular weight of 748.94 g/mol. Its IUPAC name is [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
PubChem CID171794623
Molecular FormulaC36H56N6O9S
Molecular Weight748.94 g/mol
Exact Mass748.38
IUPAC Name[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
SMILESCC(C)(C)OC(=O)NCCCCCCNS(=O)(=O)C1CCC(Nc2cc([C@H]3CC[C@@H](OC(=O)Oc4ccc([N+](=O)[O-])cc4)C3)n(C(C)(C)C)n2)CC1
InChIInChI=1S/C36H56N6O9S/c1-35(2,3)41-31(25-11-16-29(23-25)50-34(44)49-28-17-14-27(15-18-28)42(45)46)24-32(40-41)39-26-12-19-30(20-13-26)52(47,48)38-22-10-8-7-9-21-37-33(43)51-36(4,5)6/h14-15,17-18,24-26,29-30,38H,7-13,16,19-23H2,1-6H3,(H,37,43)(H,39,40)/t25-,26?,29+,30?/m0/s1
InChIKeyBZDSSFQTAJLXAT-YPQGXEFISA-N
XLogP7.13
TPSA193.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(1R,3S)-3-[1-tert-butyl-5-[(2-methyl-3-pyridinyl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853409
[(1R,3S)-3-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 171853407
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
[(1R,3S)-3-[1-tert-butyl-5-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623274
[(1R,3S)-3-[1-tert-butyl-5-[(3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)amino]pyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623899
(4-nitrophenyl) [(1S,3R)-3-[3-(phenylmethoxycarbonylamino)-1H-pyrazol-5-yl]cyclopentyl] carbonate
CID 176898696
tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate
CID 171794610
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
[3-[1-tert-butyl-5-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]-4-methylpyrazol-3-yl]cyclopentyl] (4-nitrophenyl) carbonate
CID 170623661
tert-butyl N-hexylcarbamate;(4-formamidophenyl)methyl (4-nitrophenyl) carbonate
CID 142608995
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The IUPAC name of [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate (CID 171794623) is [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate is CC(C)(C)OC(=O)NCCCCCCNS(=O)(=O)C1CCC(Nc2cc([C@H]3CC[C@@H](OC(=O)Oc4ccc([N+](=O)[O-])cc4)C3)n(C(C)(C)C)n2)CC1.
What is the InChIKey of [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
The InChIKey is BZDSSFQTAJLXAT-YPQGXEFISA-N. The full InChI is InChI=1S/C36H56N6O9S/c1-35(2,3)41-31(25-11-16-29(23-25)50-34(44)49-28-17-14-27(15-18-28)42(45)46)24-32(40-41)39-26-12-19-30(20-13-26)52(47,48)38-22-10-8-7-9-21-37-33(43)51-36(4,5)6/h14-15,17-18,24-26,29-30,38H,7-13,16,19-23H2,1-6H3,(H,37,43)(H,39,40)/t25-,26?,29+,30?/m0/s1.
What are the key properties of [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate?
[(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate has a molecular weight of 748.94 g/mol, XLogP of 7.13, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[1-tert-butyl-3-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylsulfamoyl]cyclohexyl]amino]pyrazol-5-yl]cyclopentyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 171794623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).