4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate

C25H37NO4S2 — CID 10576673

IUPAC4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate
SMILESCCOC(=O)C[C@H](N=C(SC)SC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C25H37NO4S2/c1-7-29-22(27)16-20(26-24(31-5)32-6)23(28)30-21-15-17(2)13-14-19(21)25(3,4)18-11-9-8-10-12-18/h8-12,17,19-21H,7,13-16H2,1-6H3/t17-,19-,20+,21-/m1/s1
InChIKeyBRWCGJZICCWPBR-AYWYSENESA-N
MW479.71 g/mol
LogP5.72
Rot. Bonds8

About 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate

4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate (PubChem CID 10576673) has the molecular formula C25H37NO4S2 and a molecular weight of 479.71 g/mol. Its IUPAC name is 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate
PubChem CID10576673
Molecular FormulaC25H37NO4S2
Molecular Weight479.71 g/mol
Exact Mass479.22
IUPAC Name4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate
SMILESCCOC(=O)C[C@H](N=C(SC)SC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C25H37NO4S2/c1-7-29-22(27)16-20(26-24(31-5)32-6)23(28)30-21-15-17(2)13-14-19(21)25(3,4)18-11-9-8-10-12-18/h8-12,17,19-21H,7,13-16H2,1-6H3/t17-,19-,20+,21-/m1/s1
InChIKeyBRWCGJZICCWPBR-AYWYSENESA-N
XLogP5.72
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (Z,4S)-2-[bis(methylsulfanyl)methylideneamino]-4-methylpent-2-enedioate
CID 100966079
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(2R,3S)-1-ethoxy-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-1,5-dioxo-3-phenylpentan-2-yl]azanium chloride
CID 10505607
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102275115
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
CID 11269534
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate?
The IUPAC name of 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate (CID 10576673) is 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate is CCOC(=O)C[C@H](N=C(SC)SC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate?
The InChIKey is BRWCGJZICCWPBR-AYWYSENESA-N. The full InChI is InChI=1S/C25H37NO4S2/c1-7-29-22(27)16-20(26-24(31-5)32-6)23(28)30-21-15-17(2)13-14-19(21)25(3,4)18-11-9-8-10-12-18/h8-12,17,19-21H,7,13-16H2,1-6H3/t17-,19-,20+,21-/m1/s1.
What are the key properties of 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate?
4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate has a molecular weight of 479.71 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-[bis(methylsulfanyl)methylideneamino]butanedioate is sourced from PubChem (CID 10576673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).