[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate

C24H34N2O5S — CID 41030535

IUPAC[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)C[C@H](C)O1
InChIInChI=1S/C24H34N2O5S/c1-17-13-26(14-18(2)31-17)22(27)15-30-24(29)20-11-7-8-12-21(20)32-16-23(28)25(3)19-9-5-4-6-10-19/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3/t17-,18+
InChIKeyMZZRIWSHHFEHHO-HDICACEKSA-N
MW462.61 g/mol
LogP3.36
Rot. Bonds7

About [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate

[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate (PubChem CID 41030535) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate
PubChem CID41030535
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate
SMILESC[C@@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)C[C@H](C)O1
InChIInChI=1S/C24H34N2O5S/c1-17-13-26(14-18(2)31-17)22(27)15-30-24(29)20-11-7-8-12-21(20)32-16-23(28)25(3)19-9-5-4-6-10-19/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3/t17-,18+
InChIKeyMZZRIWSHHFEHHO-HDICACEKSA-N
XLogP3.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate (CID 41030535) is [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate is C[C@@H]1CN(C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C2CCCCC2)C[C@H](C)O1.
What is the InChIKey of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate?
The InChIKey is MZZRIWSHHFEHHO-HDICACEKSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-17-13-26(14-18(2)31-17)22(27)15-30-24(29)20-11-7-8-12-21(20)32-16-23(28)25(3)19-9-5-4-6-10-19/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3/t17-,18+.
What are the key properties of [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate?
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate has a molecular weight of 462.61 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 41030535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).