(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate

C19H24N4O6S2 — CID 134455246

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate
SMILESO=C(CCSSc1ccccc1)NCCNC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H24N4O6S2/c24-15(9-13-30-31-14-4-2-1-3-5-14)20-11-12-22-19(28)21-10-8-18(27)29-23-16(25)6-7-17(23)26/h1-5H,6-13H2,(H,20,24)(H2,21,22,28)
InChIKeySDKLYBDNXVDXNP-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.23
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate (PubChem CID 134455246) has the molecular formula C19H24N4O6S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate
PubChem CID134455246
Molecular FormulaC19H24N4O6S2
Molecular Weight468.56 g/mol
Exact Mass468.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate
SMILESO=C(CCSSc1ccccc1)NCCNC(=O)NCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H24N4O6S2/c24-15(9-13-30-31-14-4-2-1-3-5-14)20-11-12-22-19(28)21-10-8-18(27)29-23-16(25)6-7-17(23)26/h1-5H,6-13H2,(H,20,24)(H2,21,22,28)
InChIKeySDKLYBDNXVDXNP-UHFFFAOYSA-N
XLogP1.23
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoylamino](313C)propanoate
CID 121340841
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
CID 86291041
2-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]acetic acid
CID 141275620
CID 89330987
CID 89330987
(2,5-dioxopyrrolidin-1-yl) 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 90136786
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(115N)azolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethyl(115N)azolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethyl(115N)azolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(213C)ethyl(115N)azolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethylpyrrolidin-1-yl)acetyl]amino]propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethylpyrrolidin-1-yl)acetyl](15N)amino](1,2,3-13C3)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-ethylpyrrolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(213C)ethylpyrrolidin-1-yl)acetyl](15N)amino](113C)propanoyl(15N)amino](1,2,3-13C3)propanoate
CID 158481678
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(2,3,4,5-13C4)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(1,2-13C2)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2-(113C)ethyl(2,3,4,5-13C4,115N)azolidin-1-yl)acetyl]amino]propanoylamino](113C)propanoate
CID 160797530
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoylamino]propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,5,6-13C4,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,3,6-13C3,1,4-15N2)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate;(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-[1,4-di((113C)methyl)-(2,5,6-13C3,415N)1,4-diazinan-2-yl]-2-methylpropanoyl]amino]propanoyl(15N)amino](113C)propanoate
CID 158941583
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[benzoyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetate
CID 167260961
(2,5-dioxopyrrolidin-1-yl) 6-[3-(3,3,4,4,5,5,6,6,6-nonafluorohexyldisulfanyl)propanoylamino]hexanoate
CID 11365376

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate (CID 134455246) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate is O=C(CCSSc1ccccc1)NCCNC(=O)NCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate?
The InChIKey is SDKLYBDNXVDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S2/c24-15(9-13-30-31-14-4-2-1-3-5-14)20-11-12-22-19(28)21-10-8-18(27)29-23-16(25)6-7-17(23)26/h1-5H,6-13H2,(H,20,24)(H2,21,22,28).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate has a molecular weight of 468.56 g/mol, XLogP of 1.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-(phenyldisulfanyl)propanoylamino]ethylcarbamoylamino]propanoate is sourced from PubChem (CID 134455246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).