[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide

C13H17N3O4PS- — CID 21135496

IUPAC[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide
SMILES[NH-]C(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C13H17N3O4PS/c14-9(13(20)21-22)3-1-2-7-15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9,14H,1-3,6-8H2,(H,15,17)/q-1
InChIKeySLLAUFWCASWKJE-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.94
Rot. Bonds10

About [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide

[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide (PubChem CID 21135496) has the molecular formula C13H17N3O4PS- and a molecular weight of 342.34 g/mol. Its IUPAC name is [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide.

Molecular Properties

Compound Name[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide
PubChem CID21135496
Molecular FormulaC13H17N3O4PS-
Molecular Weight342.34 g/mol
Exact Mass342.07
IUPAC Name[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide
SMILES[NH-]C(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C13H17N3O4PS/c14-9(13(20)21-22)3-1-2-7-15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9,14H,1-3,6-8H2,(H,15,17)/q-1
InChIKeySLLAUFWCASWKJE-UHFFFAOYSA-N
XLogP0.94
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
3-(2,5-dioxopyrrol-1-yl)-N-[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 20710718
6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-N-methylhexanamide
CID 20719177
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxooctyl]propanamide
CID 20755665
N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 21135497
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 21299504
N-(5-acetamido-6-oxohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 21299688
3-(2,5-dioxopyrrol-1-yl)-N-[6-oxo-5-(2-oxopropylamino)heptyl]propanamide
CID 21299689
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide
CID 23526540
3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide
CID 23526541
2-(Aminomethylamino)-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide
CID 23547207

Frequently Asked Questions

What is the IUPAC name of [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide?
The IUPAC name of [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide (CID 21135496) is [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide.
What is the SMILES notation for [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide?
The canonical SMILES for [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide is [NH-]C(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide?
The InChIKey is SLLAUFWCASWKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4PS/c14-9(13(20)21-22)3-1-2-7-15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9,14H,1-3,6-8H2,(H,15,17)/q-1.
What are the key properties of [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide?
[6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide has a molecular weight of 342.34 g/mol, XLogP of 0.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide is sourced from PubChem (CID 21135496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).