(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate

C23H36N2O7S2 — CID 158178578

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate
SMILESCSCC[C@H](CC=O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCSC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H36N2O7S2/c1-15(2)13-18(24-22(30)16(7-10-26)8-11-33-3)19(27)14-17(9-12-34-4)23(31)32-25-20(28)5-6-21(25)29/h10,15-18H,5-9,11-14H2,1-4H3,(H,24,30)/t16-,17+,18-/m0/s1
InChIKeyFYHJUUXAJJIEET-KSZLIROESA-N
MW516.68 g/mol
LogP2.41
Rot. Bonds17

About (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate

(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate (PubChem CID 158178578) has the molecular formula C23H36N2O7S2 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate
PubChem CID158178578
Molecular FormulaC23H36N2O7S2
Molecular Weight516.68 g/mol
Exact Mass516.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate
SMILESCSCC[C@H](CC=O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCSC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C23H36N2O7S2/c1-15(2)13-18(24-22(30)16(7-10-26)8-11-33-3)19(27)14-17(9-12-34-4)23(31)32-25-20(28)5-6-21(25)29/h10,15-18H,5-9,11-14H2,1-4H3,(H,24,30)/t16-,17+,18-/m0/s1
InChIKeyFYHJUUXAJJIEET-KSZLIROESA-N
XLogP2.41
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
CID 159672009
N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide
CID 159672010
(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide
CID 122432958
N-(5-methyl-2-oxohexan-3-yl)-2-(2-methylsulfanylethyl)-4-oxopentanamide
CID 158769923
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122432898
methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
CID 161215718
(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
(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
2-methylpropyl N-[1-[[4-methyl-1-[(1-methylsulfanyl-4-oxopentan-3-yl)amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 122432672
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 95858514
2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
(2R,5S)-5-acetamido-N-[(2S)-1-(4-methylphenyl)-3-oxopropan-2-yl]-2-(2-methylpropyl)-7-methylsulfanyl-4-oxoheptanamide
CID 163688672

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate (CID 158178578) is (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate is CSCC[C@H](CC=O)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CCSC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate?
The InChIKey is FYHJUUXAJJIEET-KSZLIROESA-N. The full InChI is InChI=1S/C23H36N2O7S2/c1-15(2)13-18(24-22(30)16(7-10-26)8-11-33-3)19(27)14-17(9-12-34-4)23(31)32-25-20(28)5-6-21(25)29/h10,15-18H,5-9,11-14H2,1-4H3,(H,24,30)/t16-,17+,18-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate?
(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate has a molecular weight of 516.68 g/mol, XLogP of 2.41, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate is sourced from PubChem (CID 158178578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).