[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C22H30N2O4S — CID 8601229

IUPAC[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H30N2O4S/c1-24(18-10-6-3-7-11-18)19(25)14-29-15-20(26)28-21(16-8-4-2-5-9-16)22(27)23-17-12-13-17/h2,4-5,8-9,17-18,21H,3,6-7,10-15H2,1H3,(H,23,27)/t21-/m0/s1
InChIKeyJICZACQAPAMQKM-NRFANRHFSA-N
MW418.56 g/mol
LogP3.07
Rot. Bonds9

About [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 8601229) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID8601229
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H30N2O4S/c1-24(18-10-6-3-7-11-18)19(25)14-29-15-20(26)28-21(16-8-4-2-5-9-16)22(27)23-17-12-13-17/h2,4-5,8-9,17-18,21H,3,6-7,10-15H2,1H3,(H,23,27)/t21-/m0/s1
InChIKeyJICZACQAPAMQKM-NRFANRHFSA-N
XLogP3.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8601192
(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739333
(2R)-N-cyclohexyl-2-methoxy-2-phenylacetamide
CID 101462807
N-cyclohexyl-N-methyl-2-(1-phenylethylamino)acetamide
CID 54815225
[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7435756
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 46825293
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 8601229) is [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CN(C(=O)CSCC(=O)O[C@H](C(=O)NC1CC1)c1ccccc1)C1CCCCC1.
What is the InChIKey of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is JICZACQAPAMQKM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-24(18-10-6-3-7-11-18)19(25)14-29-15-20(26)28-21(16-8-4-2-5-9-16)22(27)23-17-12-13-17/h2,4-5,8-9,17-18,21H,3,6-7,10-15H2,1H3,(H,23,27)/t21-/m0/s1.
What are the key properties of [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 418.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 8601229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).