1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane

C27H49N5O5 — CID 143353104

IUPAC1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane
SMILESC=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O.C=CCNC.CCC
InChIInChI=1S/C20H32N4O5.C4H9N.C3H8/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5;1-3-4-5-2;1-3-2/h6,12-14,16H,1,7-11H2,2-5H3,(H,22,27)(H2,21,23,29);3,5H,1,4H2,2H3;3H2,1-2H3
InChIKeyCEALBBGMIVDMDQ-UHFFFAOYSA-N
MW523.72 g/mol
LogP2.35
Rot. Bonds11

About 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane

1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane (PubChem CID 143353104) has the molecular formula C27H49N5O5 and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane
PubChem CID143353104
Molecular FormulaC27H49N5O5
Molecular Weight523.72 g/mol
Exact Mass523.37
IUPAC Name1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane
SMILESC=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O.C=CCNC.CCC
InChIInChI=1S/C20H32N4O5.C4H9N.C3H8/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5;1-3-4-5-2;1-3-2/h6,12-14,16H,1,7-11H2,2-5H3,(H,22,27)(H2,21,23,29);3,5H,1,4H2,2H3;3H2,1-2H3
InChIKeyCEALBBGMIVDMDQ-UHFFFAOYSA-N
XLogP2.35
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane?
The IUPAC name of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane (CID 143353104) is 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane.
What is the SMILES notation for 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane?
The canonical SMILES for 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane is C=CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC)C(C)(C)C)C(=O)C=O.C=CCNC.CCC.
What is the InChIKey of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane?
The InChIKey is CEALBBGMIVDMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5.C4H9N.C3H8/c1-6-7-9-13(15(26)12-25)22-17(27)14-10-8-11-24(14)18(28)16(20(2,3)4)23-19(29)21-5;1-3-4-5-2;1-3-2/h6,12-14,16H,1,7-11H2,2-5H3,(H,22,27)(H2,21,23,29);3,5H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane?
1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane has a molecular weight of 523.72 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-N-(1,2-dioxohept-6-en-3-yl)pyrrolidine-2-carboxamide;N-methylprop-2-en-1-amine;propane is sourced from PubChem (CID 143353104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).