[2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate

C17H29N3O6PS- — CID 58692177

IUPAC[2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate
SMILESCCNC(=O)C1CCC(CN2C(=O)CC(SCCNP(=O)([O-])OC)C2=O)CC1
InChIInChI=1S/C17H30N3O6PS/c1-3-18-16(22)13-6-4-12(5-7-13)11-20-15(21)10-14(17(20)23)28-9-8-19-27(24,25)26-2/h12-14H,3-11H2,1-2H3,(H,18,22)(H2,19,24,25)/p-1
InChIKeyCGHTZMDVESDSOG-UHFFFAOYSA-M
MW434.48 g/mol
LogP0.49
Rot. Bonds10

About [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate

[2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate (PubChem CID 58692177) has the molecular formula C17H29N3O6PS- and a molecular weight of 434.48 g/mol. Its IUPAC name is [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate.

Molecular Properties

Compound Name[2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate
PubChem CID58692177
Molecular FormulaC17H29N3O6PS-
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name[2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate
SMILESCCNC(=O)C1CCC(CN2C(=O)CC(SCCNP(=O)([O-])OC)C2=O)CC1
InChIInChI=1S/C17H30N3O6PS/c1-3-18-16(22)13-6-4-12(5-7-13)11-20-15(21)10-14(17(20)23)28-9-8-19-27(24,25)26-2/h12-14H,3-11H2,1-2H3,(H,18,22)(H2,19,24,25)/p-1
InChIKeyCGHTZMDVESDSOG-UHFFFAOYSA-M
XLogP0.49
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate?
The IUPAC name of [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate (CID 58692177) is [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate.
What is the SMILES notation for [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate?
The canonical SMILES for [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate is CCNC(=O)C1CCC(CN2C(=O)CC(SCCNP(=O)([O-])OC)C2=O)CC1.
What is the InChIKey of [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate?
The InChIKey is CGHTZMDVESDSOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N3O6PS/c1-3-18-16(22)13-6-4-12(5-7-13)11-20-15(21)10-14(17(20)23)28-9-8-19-27(24,25)26-2/h12-14H,3-11H2,1-2H3,(H,18,22)(H2,19,24,25)/p-1.
What are the key properties of [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate?
[2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate has a molecular weight of 434.48 g/mol, XLogP of 0.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[4-(ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate is sourced from PubChem (CID 58692177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).