N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

C13H18N3O4PS — CID 21135497

IUPACN-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C13H18N3O4PS/c14-9(13(20)21-22)3-1-2-7-15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9H,1-3,6-8,14H2,(H,15,17)
InChIKeyFNBFBDANYKEGBD-UHFFFAOYSA-N
MW343.35 g/mol
LogP-0.15
Rot. Bonds10

About N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide

N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 21135497) has the molecular formula C13H18N3O4PS and a molecular weight of 343.35 g/mol. Its IUPAC name is N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID21135497
Molecular FormulaC13H18N3O4PS
Molecular Weight343.35 g/mol
Exact Mass343.08
IUPAC NameN-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C13H18N3O4PS/c14-9(13(20)21-22)3-1-2-7-15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9H,1-3,6-8,14H2,(H,15,17)
InChIKeyFNBFBDANYKEGBD-UHFFFAOYSA-N
XLogP-0.15
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
[6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-1-oxo-1-thiophosphorosohexan-2-yl]azanide
CID 21135496
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 N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 21135497) is N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is NC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is FNBFBDANYKEGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O4PS/c14-9(13(20)21-22)3-1-2-7-15-10(17)6-8-16-11(18)4-5-12(16)19/h4-5,9H,1-3,6-8,14H2,(H,15,17).
What are the key properties of N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 343.35 g/mol, XLogP of -0.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-6-oxo-6-thiophosphorosohexyl)-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 21135497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).