(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide

C17H27N3O5S — CID 122432958

IUPAC(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C17H27N3O5S/c1-11(2)8-13(14(22)9-20-15(23)4-5-16(20)24)19-17(25)12(18-10-21)6-7-26-3/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,25)/t12-,13-/m0/s1
InChIKeyZLEHWFPUGPRJCY-STQMWFEESA-N
MW385.49 g/mol
LogP0.10
Rot. Bonds12

About (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide

(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide (PubChem CID 122432958) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide
PubChem CID122432958
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)CN1C(=O)CCC1=O
InChIInChI=1S/C17H27N3O5S/c1-11(2)8-13(14(22)9-20-15(23)4-5-16(20)24)19-17(25)12(18-10-21)6-7-26-3/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,25)/t12-,13-/m0/s1
InChIKeyZLEHWFPUGPRJCY-STQMWFEESA-N
XLogP0.10
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-N-(2-methyl-5-oxoheptan-4-yl)-4-methylsulfanylbutanamide
CID 123955651
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71442645
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 90473799
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 129449960
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
(2R)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-iodophenyl)propanoic acid
CID 124930786
(4-formylphenyl) (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 158133220
(2S)-2-[[(2R)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 6571932
(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methyl-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pentanamide
CID 144951043
(2,5-dioxopyrrolidin-1-yl) (2S,5S)-7-methyl-2-(2-methylsulfanylethyl)-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoate
CID 158178578
[4-(hydroxymethyl)phenyl] (2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate;molecular hydrogen
CID 159623920

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide (CID 122432958) is (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide is CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)CN1C(=O)CCC1=O.
What is the InChIKey of (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide?
The InChIKey is ZLEHWFPUGPRJCY-STQMWFEESA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-11(2)8-13(14(22)9-20-15(23)4-5-16(20)24)19-17(25)12(18-10-21)6-7-26-3/h10-13H,4-9H2,1-3H3,(H,18,21)(H,19,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide?
(2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide has a molecular weight of 385.49 g/mol, XLogP of 0.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-(2,5-dioxopyrrolidin-1-yl)-5-methyl-2-oxohexan-3-yl]-2-formamido-4-methylsulfanylbutanamide is sourced from PubChem (CID 122432958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).