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

C33H54N6O9P2S2 — CID 90764451

IUPAC4-[[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
SMILESCC(=O)NC(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O.CNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C17H28N3O5PS.C16H26N3O4PS/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;1-17-13(20)6-7-25-12-8-14(21)19(16(12)23)9-10-2-4-11(5-3-10)15(22)18-24/h11-14,22H,2-9,26H2,1H3,(H,18,21)(H,19,24);10-12H,2-9,24H2,1H3,(H,17,20)(H,18,22)
InChIKeyMZIRXKSKAVLUIY-UHFFFAOYSA-N
MW804.91 g/mol
LogP1.10
Rot. Bonds15

About 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

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 (PubChem CID 90764451) has the molecular formula C33H54N6O9P2S2 and a molecular weight of 804.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID90764451
Molecular FormulaC33H54N6O9P2S2
Molecular Weight804.91 g/mol
Exact Mass804.29
IUPAC Name4-[[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
SMILESCC(=O)NC(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O.CNC(=O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O
InChIInChI=1S/C17H28N3O5PS.C16H26N3O4PS/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;1-17-13(20)6-7-25-12-8-14(21)19(16(12)23)9-10-2-4-11(5-3-10)15(22)18-24/h11-14,22H,2-9,26H2,1H3,(H,18,21)(H,19,24);10-12H,2-9,24H2,1H3,(H,17,20)(H,18,22)
InChIKeyMZIRXKSKAVLUIY-UHFFFAOYSA-N
XLogP1.10
TPSA211.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;4-[[3-[3-(methylamino)-3-oxopropyl]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;4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide (CID 90764451) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(O)CCSC1CC(=O)N(CC2CCC(C(=O)NP)CC2)C1=O.CNC(=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;4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide?
The InChIKey is MZIRXKSKAVLUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N3O5PS.C16H26N3O4PS/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;1-17-13(20)6-7-25-12-8-14(21)19(16(12)23)9-10-2-4-11(5-3-10)15(22)18-24/h11-14,22H,2-9,26H2,1H3,(H,18,21)(H,19,24);10-12H,2-9,24H2,1H3,(H,17,20)(H,18,22).
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-(methylamino)-3-oxopropyl]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;4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide has a molecular weight of 804.91 g/mol, XLogP of 1.10, 15 rotatable bonds, 5 hydrogen bond donors, and 11 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;4-[[3-[3-(methylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]-N-phosphanylcyclohexane-1-carboxamide is sourced from PubChem (CID 90764451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).