tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate

C19H27N2O6PS — CID 21135500

IUPACtert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C19H27N2O6PS/c1-19(2,3)27-17(25)12-13(18(26)28-29)6-4-5-10-20-14(22)9-11-21-15(23)7-8-16(21)24/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,22)
InChIKeyLZTQVAAQFGDCDR-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.87
Rot. Bonds12

About tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate

tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate (PubChem CID 21135500) has the molecular formula C19H27N2O6PS and a molecular weight of 442.47 g/mol. Its IUPAC name is tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate.

Molecular Properties

Compound Nametert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate
PubChem CID21135500
Molecular FormulaC19H27N2O6PS
Molecular Weight442.47 g/mol
Exact Mass442.13
IUPAC Nametert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C19H27N2O6PS/c1-19(2,3)27-17(25)12-13(18(26)28-29)6-4-5-10-20-14(22)9-11-21-15(23)7-8-16(21)24/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,22)
InChIKeyLZTQVAAQFGDCDR-UHFFFAOYSA-N
XLogP1.87
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
CID 58587498
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
N-[2-[2-[[5-(aminomethyl)-6-oxo-6-thiophosphorosohexyl]amino]-2-oxoethoxy]ethoxy]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 59888435
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
tert-butyl N-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]carbamate
CID 154932340
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
3-(2,5-dioxopyrrol-1-yl)-N-(4-methoxybutyl)propanamide;methane
CID 158981138
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 146322836
acetamide;3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-methyl-6-oxohexyl]propanamide
CID 91395797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate?
The IUPAC name of tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate (CID 21135500) is tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate.
What is the SMILES notation for tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate?
The canonical SMILES for tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate is CC(C)(C)OC(=O)CC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate?
The InChIKey is LZTQVAAQFGDCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N2O6PS/c1-19(2,3)27-17(25)12-13(18(26)28-29)6-4-5-10-20-14(22)9-11-21-15(23)7-8-16(21)24/h7-8,13H,4-6,9-12H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate?
tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate has a molecular weight of 442.47 g/mol, XLogP of 1.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-thiophosphorosocarbonylheptanoate is sourced from PubChem (CID 21135500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).