4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide

C17H28N3O5PS — CID 23518241

IUPAC4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESCC(=O)NC(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C17H28N3O5PS/c1-10(21)18-14(22)6-7-27-13-8-15(23)20(17(13)25)9-11-2-4-12(5-3-11)16(24)19-26/h11-14,22H,2-9,26H2,1H3,(H,18,21)(H,19,24)
InChIKeyXQQUNZSYPHQTCS-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.40
Rot. Bonds8

About 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide

4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide (PubChem CID 23518241) has the molecular formula C17H28N3O5PS and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
PubChem CID23518241
Molecular FormulaC17H28N3O5PS
Molecular Weight417.47 g/mol
Exact Mass417.15
IUPAC Name4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESCC(=O)NC(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C17H28N3O5PS/c1-10(21)18-14(22)6-7-27-13-8-15(23)20(17(13)25)9-11-2-4-12(5-3-11)16(24)19-26/h11-14,22H,2-9,26H2,1H3,(H,18,21)(H,19,24)
InChIKeyXQQUNZSYPHQTCS-UHFFFAOYSA-N
XLogP0.40
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-Dioxo-1-[[4-(phosphanylcarbamoyl)cyclohexyl]methyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 23518236
4-[[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518239
4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518240
[2-[1-[[4-(Ethylcarbamoyl)cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethylamino]-methoxyphosphinate
CID 58692177
4-[[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 59119967
N-ethyl-4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 60043189
4-[(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 70660562
N-methyl-2-[4-[2-[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]cyclohexyl]acetamide
CID 89835430
4-[[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 90277067
4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide;4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 90764451
4-[(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124130388
N-methyl-4-[[3-[2-(methylamino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 126502513

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide (CID 23518241) is 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is CC(=O)NC(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O.
What is the InChIKey of 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The InChIKey is XQQUNZSYPHQTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N3O5PS/c1-10(21)18-14(22)6-7-27-13-8-15(23)20(17(13)25)9-11-2-4-12(5-3-11)16(24)19-26/h11-14,22H,2-9,26H2,1H3,(H,18,21)(H,19,24).
What are the key properties of 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is sourced from PubChem (CID 23518241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).