ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide

C28H55N5O5 — CID 170745000

IUPACethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide
SMILESC=C1CC(C)C(=O)N1CCCCCC(=O)NCC=O.CC.CC.CNC(C)C(=O)NCC(=O)NCC(C)C
InChIInChI=1S/C14H22N2O3.C10H21N3O2.2C2H6/c1-11-10-12(2)16(14(11)19)8-5-3-4-6-13(18)15-7-9-17;1-7(2)5-12-9(14)6-13-10(15)8(3)11-4;2*1-2/h9,11H,2-8,10H2,1H3,(H,15,18);7-8,11H,5-6H2,1-4H3,(H,12,14)(H,13,15);2*1-2H3
InChIKeyYGIXEJDMLUFIOO-UHFFFAOYSA-N
MW541.78 g/mol
LogP2.78
Rot. Bonds14

About ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide

ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide (PubChem CID 170745000) has the molecular formula C28H55N5O5 and a molecular weight of 541.78 g/mol. Its IUPAC name is ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide.

Molecular Properties

Compound Nameethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide
PubChem CID170745000
Molecular FormulaC28H55N5O5
Molecular Weight541.78 g/mol
Exact Mass541.42
IUPAC Nameethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide
SMILESC=C1CC(C)C(=O)N1CCCCCC(=O)NCC=O.CC.CC.CNC(C)C(=O)NCC(=O)NCC(C)C
InChIInChI=1S/C14H22N2O3.C10H21N3O2.2C2H6/c1-11-10-12(2)16(14(11)19)8-5-3-4-6-13(18)15-7-9-17;1-7(2)5-12-9(14)6-13-10(15)8(3)11-4;2*1-2/h9,11H,2-8,10H2,1H3,(H,15,18);7-8,11H,5-6H2,1-4H3,(H,12,14)(H,13,15);2*1-2H3
InChIKeyYGIXEJDMLUFIOO-UHFFFAOYSA-N
XLogP2.78
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.78
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide?
The IUPAC name of ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide (CID 170745000) is ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide.
What is the SMILES notation for ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide?
The canonical SMILES for ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide is C=C1CC(C)C(=O)N1CCCCCC(=O)NCC=O.CC.CC.CNC(C)C(=O)NCC(=O)NCC(C)C.
What is the InChIKey of ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide?
The InChIKey is YGIXEJDMLUFIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.C10H21N3O2.2C2H6/c1-11-10-12(2)16(14(11)19)8-5-3-4-6-13(18)15-7-9-17;1-7(2)5-12-9(14)6-13-10(15)8(3)11-4;2*1-2/h9,11H,2-8,10H2,1H3,(H,15,18);7-8,11H,5-6H2,1-4H3,(H,12,14)(H,13,15);2*1-2H3.
What are the key properties of ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide?
ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide has a molecular weight of 541.78 g/mol, XLogP of 2.78, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)-N-[2-(2-methylpropylamino)-2-oxoethyl]propanamide;6-(3-methyl-5-methylidene-2-oxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide is sourced from PubChem (CID 170745000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).