[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane

C41H51N3O8S — CID 144922672

IUPAC[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
SMILESCC.Cc1cc(C(=O)/C(=N/OC(=O)C2CCCC2)C2CCCC2)ccc1Sc1ccc(C(=O)/C(=N/OC(=O)C2CCCC2)C2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C39H45N3O8S.C2H6/c1-24-22-29(36(43)34(25-10-2-3-11-25)40-49-38(45)27-14-6-7-15-27)18-20-32(24)51-33-21-19-30(23-31(33)42(47)48)37(44)35(26-12-4-5-13-26)41-50-39(46)28-16-8-9-17-28;1-2/h18-23,25-28H,2-17H2,1H3;1-2H3/b40-34+,41-35+;
InChIKeyPYUXTTMNAILTEM-PZEBHJRNSA-N
MW745.94 g/mol
LogP10.01
Rot. Bonds13

About [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane

[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane (PubChem CID 144922672) has the molecular formula C41H51N3O8S and a molecular weight of 745.94 g/mol. Its IUPAC name is [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane.

Molecular Properties

Compound Name[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
PubChem CID144922672
Molecular FormulaC41H51N3O8S
Molecular Weight745.94 g/mol
Exact Mass745.34
IUPAC Name[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane
SMILESCC.Cc1cc(C(=O)/C(=N/OC(=O)C2CCCC2)C2CCCC2)ccc1Sc1ccc(C(=O)/C(=N/OC(=O)C2CCCC2)C2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C39H45N3O8S.C2H6/c1-24-22-29(36(43)34(25-10-2-3-11-25)40-49-38(45)27-14-6-7-15-27)18-20-32(24)51-33-21-19-30(23-31(33)42(47)48)37(44)35(26-12-4-5-13-26)41-50-39(46)28-16-8-9-17-28;1-2/h18-23,25-28H,2-17H2,1H3;1-2H3/b40-34+,41-35+;
InChIKeyPYUXTTMNAILTEM-PZEBHJRNSA-N
XLogP10.01
TPSA154.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-cyclohexyl-2-[6-[(2E)-2-cyclohexyl-2-propanoyloxyiminoacetyl]-9-methyl-8-nitrocarbazol-3-yl]-2-oxoethylidene]amino] propanoate
CID 130265637
[(E)-[1-[7-[(2E)-2-(cyclohexanecarbonyloxyimino)propanoyl]-9,9-diethyl-5-nitrofluoren-2-yl]-1-oxopropan-2-ylidene]amino] cyclohexanecarboxylate
CID 122485270
[(Z)-[1-cyclopentyl-2-[4-(2-nitrophenyl)phenyl]-2-oxoethylidene]amino] propanoate
CID 118054164
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
[(Z)-[1-cyclohexyl-2-[4-(2-nitro-4-nitrosophenyl)phenyl]-2-oxoethylidene]amino] pentanoate
CID 172929963
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426
[(E)-1-[4-[4-[(Z)-C-(2-cyclohexylethyl)-N-(2-methylpropanoyloxy)carbonimidoyl]-2-nitrophenyl]sulfanyl-3-(5-methylhexyl)phenyl]butylideneamino] 2-methylpropanoate
CID 130265960
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498268
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CID 83202866

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane?
The IUPAC name of [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane (CID 144922672) is [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane.
What is the SMILES notation for [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane?
The canonical SMILES for [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane is CC.Cc1cc(C(=O)/C(=N/OC(=O)C2CCCC2)C2CCCC2)ccc1Sc1ccc(C(=O)/C(=N/OC(=O)C2CCCC2)C2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane?
The InChIKey is PYUXTTMNAILTEM-PZEBHJRNSA-N. The full InChI is InChI=1S/C39H45N3O8S.C2H6/c1-24-22-29(36(43)34(25-10-2-3-11-25)40-49-38(45)27-14-6-7-15-27)18-20-32(24)51-33-21-19-30(23-31(33)42(47)48)37(44)35(26-12-4-5-13-26)41-50-39(46)28-16-8-9-17-28;1-2/h18-23,25-28H,2-17H2,1H3;1-2H3/b40-34+,41-35+;.
What are the key properties of [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane?
[(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane has a molecular weight of 745.94 g/mol, XLogP of 10.01, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[4-[4-[(2E)-2-(cyclopentanecarbonyloxyimino)-2-cyclopentylacetyl]-2-nitrophenyl]sulfanyl-3-methylphenyl]-1-cyclopentyl-2-oxoethylidene]amino] cyclopentanecarboxylate;ethane is sourced from PubChem (CID 144922672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).