3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide

C14H20N3O4PS — CID 58587498

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
SMILESCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C14H20N3O4PS/c1-15-10(14(21)22-23)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10,15H,2-4,7-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyLHVDQHRHDHTTLB-JTQLQIEISA-N
MW357.37 g/mol
LogP0.11
Rot. Bonds11

About 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide (PubChem CID 58587498) has the molecular formula C14H20N3O4PS and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
PubChem CID58587498
Molecular FormulaC14H20N3O4PS
Molecular Weight357.37 g/mol
Exact Mass357.09
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
SMILESCN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C14H20N3O4PS/c1-15-10(14(21)22-23)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10,15H,2-4,7-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyLHVDQHRHDHTTLB-JTQLQIEISA-N
XLogP0.11
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.11
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

3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 90738060
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate
CID 21135500
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide
CID 91395797
N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59888435
4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butanoic acid
CID 146519750
2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide
CID 162166379
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
(2S)-2,6-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 149461686

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide (CID 58587498) is 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide is CN[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide?
The InChIKey is LHVDQHRHDHTTLB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N3O4PS/c1-15-10(14(21)22-23)4-2-3-8-16-11(18)7-9-17-12(19)5-6-13(17)20/h5-6,10,15H,2-4,7-9H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide has a molecular weight of 357.37 g/mol, XLogP of 0.11, 11 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-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide is sourced from PubChem (CID 58587498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).