[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C21H30N2O4S — CID 7605381

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H30N2O4S/c1-14(2)22-20(25)13-28-18-11-7-5-9-16(18)21(26)27-12-19(24)23-17-10-6-4-8-15(17)3/h5,7,9,11,14-15,17H,4,6,8,10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,17+/m0/s1
InChIKeyAGBLXHTXMMLQIU-DOTOQJQBSA-N
MW406.55 g/mol
LogP3.15
Rot. Bonds8

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7605381) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7605381
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H30N2O4S/c1-14(2)22-20(25)13-28-18-11-7-5-9-16(18)21(26)27-12-19(24)23-17-10-6-4-8-15(17)3/h5,7,9,11,14-15,17H,4,6,8,10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,17+/m0/s1
InChIKeyAGBLXHTXMMLQIU-DOTOQJQBSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 46822474
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7605607
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
2-(2-chlorophenyl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2498816

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7605381) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is AGBLXHTXMMLQIU-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-14(2)22-20(25)13-28-18-11-7-5-9-16(18)21(26)27-12-19(24)23-17-10-6-4-8-15(17)3/h5,7,9,11,14-15,17H,4,6,8,10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 406.55 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7605381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).