(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide

C24H36N2O4S — CID 163688672

IUPAC(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccc(C)cc1
InChIInChI=1S/C24H36N2O4S/c1-16(2)12-20(14-23(29)22(10-11-31-5)25-18(4)28)24(30)26-21(15-27)13-19-8-6-17(3)7-9-19/h6-9,15-16,20-22H,10-14H2,1-5H3,(H,25,28)(H,26,30)/t20-,21+,22+/m1/s1
InChIKeyJKUYMODLYSGKSX-FSSWDIPSSA-N
MW448.63 g/mol
LogP3.10
Rot. Bonds14

About (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide

(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide (PubChem CID 163688672) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide.

Molecular Properties

Compound Name(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide
PubChem CID163688672
Molecular FormulaC24H36N2O4S
Molecular Weight448.63 g/mol
Exact Mass448.24
IUPAC Name(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide
SMILESCSCC[C@H](NC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccc(C)cc1
InChIInChI=1S/C24H36N2O4S/c1-16(2)12-20(14-23(29)22(10-11-31-5)25-18(4)28)24(30)26-21(15-27)13-19-8-6-17(3)7-9-19/h6-9,15-16,20-22H,10-14H2,1-5H3,(H,25,28)(H,26,30)/t20-,21+,22+/m1/s1
InChIKeyJKUYMODLYSGKSX-FSSWDIPSSA-N
XLogP3.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 92510313
(2S,7S)-7-acetamido-2-(2-methylpropyl)-6-oxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-8-phenyloctanamide
CID 163846435
(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 157492090
(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 166930416
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(3S)-5-methylsulfanyl-1,2-dioxopentan-3-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 134824608
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
CID 159672009
3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid
CID 123881740
(2R,5S)-6-(4-fluorophenyl)-5-methyl-2-(2-methylpropyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hexanamide
CID 158482074
(2S)-2-acetamido-N-[(3S,6R)-9-(1-aminoethylideneamino)-6-formyl-1-methylsulfanyl-4-oxononan-3-yl]-3-phenylpropanamide
CID 163682236
(3R)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 87877568

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide?
The IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide (CID 163688672) is (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide.
What is the SMILES notation for (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide?
The canonical SMILES for (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide is CSCC[C@H](NC(C)=O)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccc(C)cc1.
What is the InChIKey of (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide?
The InChIKey is JKUYMODLYSGKSX-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-16(2)12-20(14-23(29)22(10-11-31-5)25-18(4)28)24(30)26-21(15-27)13-19-8-6-17(3)7-9-19/h6-9,15-16,20-22H,10-14H2,1-5H3,(H,25,28)(H,26,30)/t20-,21+,22+/m1/s1.
What are the key properties of (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide?
(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide has a molecular weight of 448.63 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide is sourced from PubChem (CID 163688672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).