S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate

C20H37N3O3S — CID 22722892

IUPACS-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
SMILESCNC(=O)C(CC1CCCCC1)NC(=O)N(CCSC(C)=O)CCC(C)C
InChIInChI=1S/C20H37N3O3S/c1-15(2)10-11-23(12-13-27-16(3)24)20(26)22-18(19(25)21-4)14-17-8-6-5-7-9-17/h15,17-18H,5-14H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyVUCSBRJHLYTATO-UHFFFAOYSA-N
MW399.60 g/mol
LogP3.41
Rot. Bonds10

About S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate

S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate (PubChem CID 22722892) has the molecular formula C20H37N3O3S and a molecular weight of 399.60 g/mol. Its IUPAC name is S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
PubChem CID22722892
Molecular FormulaC20H37N3O3S
Molecular Weight399.60 g/mol
Exact Mass399.26
IUPAC NameS-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
SMILESCNC(=O)C(CC1CCCCC1)NC(=O)N(CCSC(C)=O)CCC(C)C
InChIInChI=1S/C20H37N3O3S/c1-15(2)10-11-23(12-13-27-16(3)24)20(26)22-18(19(25)21-4)14-17-8-6-5-7-9-17/h15,17-18H,5-14H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyVUCSBRJHLYTATO-UHFFFAOYSA-N
XLogP3.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate with MolForge

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Related Compounds

S-[2-[2-cyclohexylethyl-[[1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 22723283
S-[2-[2-cyclohexylethyl-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
CID 59923464
S-[2-[2-(dimethylamino)ethylcarbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate
CID 23446417
6-amino-N-methyl-2-[[3-methylbutyl(2-sulfanylethyl)carbamoyl]amino]hexanamide
CID 18337282
(2R)-2-[bis(3-methylbutyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107870556
2-[(3-cyclopentyl-2-methylpropanoyl)-(2-methylpropyl)amino]acetic acid
CID 119192685
(2S)-4-[[3-acetylsulfanylpropyl(2-cyclohexylethyl)carbamoyl]amino]-2,3,3-trimethylbutanoic acid
CID 174423360
S-[2-[2-cyclohexylethyl-[1-[2-(dimethylamino)ethylamino]ethenyl]amino]ethyl] ethanethioate
CID 142022164
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10741719
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
(2R)-2-[(3-cyclopentyl-2-methylpropanoyl)amino]propanoic acid
CID 103791111
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(3S)-1-(cyclopropylamino)-5-methylsulfanyl-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156887307

Frequently Asked Questions

What is the IUPAC name of S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate (CID 22722892) is S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate is CNC(=O)C(CC1CCCCC1)NC(=O)N(CCSC(C)=O)CCC(C)C.
What is the InChIKey of S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
The InChIKey is VUCSBRJHLYTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O3S/c1-15(2)10-11-23(12-13-27-16(3)24)20(26)22-18(19(25)21-4)14-17-8-6-5-7-9-17/h15,17-18H,5-14H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate?
S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate has a molecular weight of 399.60 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]carbamoyl-(3-methylbutyl)amino]ethyl] ethanethioate is sourced from PubChem (CID 22722892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).