S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate

C26H34N2O3S — CID 10182676

IUPACS-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate
SMILESCC(=O)SC(CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H34N2O3S/c1-19(2)18-23(25(30)27-17-16-22-12-8-5-9-13-22)28-26(31)24(32-20(3)29)15-14-21-10-6-4-7-11-21/h4-13,19,23-24H,14-18H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyOFAJQRPNZMOHGV-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.16
Rot. Bonds12

About S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate

S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate (PubChem CID 10182676) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate
PubChem CID10182676
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC NameS-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate
SMILESCC(=O)SC(CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCCc1ccccc1
InChIInChI=1S/C26H34N2O3S/c1-19(2)18-23(25(30)27-17-16-22-12-8-5-9-13-22)28-26(31)24(32-20(3)29)15-14-21-10-6-4-7-11-21/h4-13,19,23-24H,14-18H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyOFAJQRPNZMOHGV-UHFFFAOYSA-N
XLogP4.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]cyclohexanecarboxamide
CID 22422546
(2S)-2-[[(2R)-2-acetylsulfanyl-5-(1,3-dioxoisoindol-2-yl)pentanoyl]amino]-4-methylpentanoic acid
CID 56996659
(2S)-2-acetamido-N-(2-phenylethyl)propanamide
CID 51647688
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
(2S)-2-amino-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide;hydrochloride
CID 67641552
(2S)-2-[(5-acetamido-2-sulfanylpentanoyl)amino]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18395614
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]-2-(2-methylpropylsulfanyl)butanamide
CID 21311155

Frequently Asked Questions

What is the IUPAC name of S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate?
The IUPAC name of S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate (CID 10182676) is S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate is CC(=O)SC(CCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NCCc1ccccc1.
What is the InChIKey of S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate?
The InChIKey is OFAJQRPNZMOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-19(2)18-23(25(30)27-17-16-22-12-8-5-9-13-22)28-26(31)24(32-20(3)29)15-14-21-10-6-4-7-11-21/h4-13,19,23-24H,14-18H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate?
S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate has a molecular weight of 454.64 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] ethanethioate is sourced from PubChem (CID 10182676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).