3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide

C17H19N3O6S2 — CID 156697513

IUPAC3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
SMILESO=C(CCSSCCN1C(=O)C=CC1=O)NCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S2/c21-11-13-2-1-12(9-14(13)20(25)26)10-18-15(22)5-7-27-28-8-6-19-16(23)3-4-17(19)24/h1-4,9,21H,5-8,10-11H2,(H,18,22)
InChIKeyTWXSNZGVYCRZRY-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.40
Rot. Bonds11

About 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide

3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide (PubChem CID 156697513) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
PubChem CID156697513
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
SMILESO=C(CCSSCCN1C(=O)C=CC1=O)NCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S2/c21-11-13-2-1-12(9-14(13)20(25)26)10-18-15(22)5-7-27-28-8-6-19-16(23)3-4-17(19)24/h1-4,9,21H,5-8,10-11H2,(H,18,22)
InChIKeyTWXSNZGVYCRZRY-UHFFFAOYSA-N
XLogP1.40
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3,2-dioxazolidin-2-yl 3-[[3-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-3-oxopropyl]disulfanyl]propanoate
CID 175492901
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[3-(hydroxymethyl)-4-nitrophenyl]methyl]cyclohexane-1-carboxamide
CID 156697488
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499
N-[2-[[3-[4-(hydroxymethyl)-3-nitroanilino]-3-oxopropyl]disulfanyl]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 156697519
2-[2-[4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-4-oxobutanoyl]oxyethyl]butanedioic acid
CID 175103420
[4-(hydroxymethyl)-3-nitrophenyl]methyl 3-[[3-(1,3,2-dioxazolidin-2-yloxy)-3-oxopropyl]disulfanyl]propanoate
CID 175492910
3-(2,5-dioxopyrrol-1-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 75295671
[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 69105434
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
CID 156697446
N-[(4-aminophenyl)methyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118577605
1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
CID 175352910

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
The IUPAC name of 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide (CID 156697513) is 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
The canonical SMILES for 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide is O=C(CCSSCCN1C(=O)C=CC1=O)NCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
The InChIKey is TWXSNZGVYCRZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c21-11-13-2-1-12(9-14(13)20(25)26)10-18-15(22)5-7-27-28-8-6-19-16(23)3-4-17(19)24/h1-4,9,21H,5-8,10-11H2,(H,18,22).
What are the key properties of 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide?
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide has a molecular weight of 425.49 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide is sourced from PubChem (CID 156697513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).