3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide

C16H24N3O4PS — CID 23526540

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide
SMILESCCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CP=S
InChIInChI=1S/C16H24N3O4PS/c1-2-17-12(13(20)11-24-25)5-3-4-9-18-14(21)8-10-19-15(22)6-7-16(19)23/h6-7,12,17H,2-5,8-11H2,1H3,(H,18,21)
InChIKeyDKABOSDYJFAQNH-UHFFFAOYSA-N
MW385.43 g/mol
LogP0.54
Rot. Bonds13

About 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide (PubChem CID 23526540) has the molecular formula C16H24N3O4PS and a molecular weight of 385.43 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide
PubChem CID23526540
Molecular FormulaC16H24N3O4PS
Molecular Weight385.43 g/mol
Exact Mass385.12
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide
SMILESCCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CP=S
InChIInChI=1S/C16H24N3O4PS/c1-2-17-12(13(20)11-24-25)5-3-4-9-18-14(21)8-10-19-15(22)6-7-16(19)23/h6-7,12,17H,2-5,8-11H2,1H3,(H,18,21)
InChIKeyDKABOSDYJFAQNH-UHFFFAOYSA-N
XLogP0.54
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide (CID 23526540) is 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide is CCNC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)CP=S.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide?
The InChIKey is DKABOSDYJFAQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N3O4PS/c1-2-17-12(13(20)11-24-25)5-3-4-9-18-14(21)8-10-19-15(22)6-7-16(19)23/h6-7,12,17H,2-5,8-11H2,1H3,(H,18,21).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide has a molecular weight of 385.43 g/mol, XLogP of 0.54, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxo-7-thiophosphorosoheptyl]propanamide is sourced from PubChem (CID 23526540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).