(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine

C28H43N5O8S2 — CID 159247575

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine
SMILESO=C(CCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CNc1cccc([N+](=O)[O-])c1.[3H]SCCCNS
InChIInChI=1S/C25H34N4O8.C3H9NS2/c30-21(18-27-19-9-8-10-20(17-19)29(35)36)11-4-1-2-5-12-22(31)26-16-7-3-6-13-25(34)37-28-23(32)14-15-24(28)33;5-3-1-2-4-6/h8-10,17,27H,1-7,11-16,18H2,(H,26,31);4-6H,1-3H2/i/hT
InChIKeyKUWJLELPDGHRFG-MNYXATJNSA-N
MW643.82 g/mol
LogP3.94
Rot. Bonds22

About (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine

(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine (PubChem CID 159247575) has the molecular formula C28H43N5O8S2 and a molecular weight of 643.82 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine
PubChem CID159247575
Molecular FormulaC28H43N5O8S2
Molecular Weight643.82 g/mol
Exact Mass643.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine
SMILESO=C(CCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CNc1cccc([N+](=O)[O-])c1.[3H]SCCCNS
InChIInChI=1S/C25H34N4O8.C3H9NS2/c30-21(18-27-19-9-8-10-20(17-19)29(35)36)11-4-1-2-5-12-22(31)26-16-7-3-6-13-25(34)37-28-23(32)14-15-24(28)33;5-3-1-2-4-6/h8-10,17,27H,1-7,11-16,18H2,(H,26,31);4-6H,1-3H2/i/hT
InChIKeyKUWJLELPDGHRFG-MNYXATJNSA-N
XLogP3.94
TPSA177.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
N-butyl-6-[6-[6-[[2-(3-nitroanilino)acetyl]amino]hexanoylamino]hexanoylamino]hexanamide
CID 129082384
N-(2-methoxyethyl)-2-(3-nitroanilino)acetamide
CID 113218646
(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
CID 118440608
(2,5-dioxopyrrolidin-1-yl) 5-anilino-5-oxopentanoate
CID 129168004
(2,5-dioxopyrrolidin-1-yl) 12-oxo-12-(3-triethoxysilylpropylamino)dodecanoate
CID 102112426
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[2-[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methyl-3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoylamino]octanoate
CID 118440292
(2,5-dioxopyrrolidin-1-yl) 6-[3-[dimethyl(silyloxy)silyl]propylamino]-6-oxohexanoate
CID 163761392
1-(3-nitroanilino)propan-2-one
CID 141021170
(2,5-dioxopyrrolidin-1-yl) 6-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoylamino]hexanoate
CID 101206729
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine (CID 159247575) is (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine is O=C(CCCCCCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CNc1cccc([N+](=O)[O-])c1.[3H]SCCCNS.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine?
The InChIKey is KUWJLELPDGHRFG-MNYXATJNSA-N. The full InChI is InChI=1S/C25H34N4O8.C3H9NS2/c30-21(18-27-19-9-8-10-20(17-19)29(35)36)11-4-1-2-5-12-22(31)26-16-7-3-6-13-25(34)37-28-23(32)14-15-24(28)33;5-3-1-2-4-6/h8-10,17,27H,1-7,11-16,18H2,(H,26,31);4-6H,1-3H2/i/hT.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine?
(2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine has a molecular weight of 643.82 g/mol, XLogP of 3.94, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[9-(3-nitroanilino)-8-oxononanoyl]amino]hexanoate;N-(3-tritiosulfanylpropyl)thiohydroxylamine is sourced from PubChem (CID 159247575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).