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

C16H26N3O4PS — CID 23518240

IUPAC4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESCNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C16H26N3O4PS/c1-17-13(20)6-7-25-12-8-14(21)19(16(12)23)9-10-2-4-11(5-3-10)15(22)18-24/h10-12H,2-9,24H2,1H3,(H,17,20)(H,18,22)
InChIKeyZIUGTZDRHJVHDN-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.70
Rot. Bonds7

About 4-[[3-[3-(methylamino)-3-oxopropyl]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 (PubChem CID 23518240) has the molecular formula C16H26N3O4PS and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
PubChem CID23518240
Molecular FormulaC16H26N3O4PS
Molecular Weight387.44 g/mol
Exact Mass387.14
IUPAC Name4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESCNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C16H26N3O4PS/c1-17-13(20)6-7-25-12-8-14(21)19(16(12)23)9-10-2-4-11(5-3-10)15(22)18-24/h10-12H,2-9,24H2,1H3,(H,17,20)(H,18,22)
InChIKeyZIUGTZDRHJVHDN-UHFFFAOYSA-N
XLogP0.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide with MolForge

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Related Compounds

2-ethyl-N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]hexanamide
CID 512848
N-[2-(1-nonyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylethyl]cyclohexanecarboxamide
CID 512855
4-[[3-[3-[[(E)-but-2-enyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 20720062
N-(2-acetamidoethyl)-4-[(3-ethylsulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
CID 20771816
N-methyl-4-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
CID 20775159
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-acetamido-3-hydroxypropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide
CID 23518241
cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
CID 58165939
cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
CID 58165951
N-[(5R)-5-acetyl-10-amino-7-oxodecyl]-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide
CID 58165989
6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(5-methyl-7-oxooctyl)hexanamide
CID 58520729

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide (CID 23518240) is 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is CNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O.
What is the InChIKey of 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The InChIKey is ZIUGTZDRHJVHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N3O4PS/c1-17-13(20)6-7-25-12-8-14(21)19(16(12)23)9-10-2-4-11(5-3-10)15(22)18-24/h10-12H,2-9,24H2,1H3,(H,17,20)(H,18,22).
What are the key properties of 4-[[3-[3-(methylamino)-3-oxopropyl]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 has a molecular weight of 387.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is sourced from PubChem (CID 23518240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).