2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane

C27H56N4O5 — CID 145053798

IUPAC2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane
SMILESCC.CC.CC.CCC(=O)CN(CCN(CC=O)CCN(CC(=O)CC)CC(=O)NC)CC(=O)CC
InChIInChI=1S/C21H38N4O5.3C2H6/c1-5-18(27)14-24(15-19(28)6-2)10-8-23(12-13-26)9-11-25(16-20(29)7-3)17-21(30)22-4;3*1-2/h13H,5-12,14-17H2,1-4H3,(H,22,30);3*1-2H3
InChIKeyXVTYECFHKHBXHH-UHFFFAOYSA-N
MW516.77 g/mol
LogP2.85
Rot. Bonds19

About 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane

2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane (PubChem CID 145053798) has the molecular formula C27H56N4O5 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane.

Molecular Properties

Compound Name2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane
PubChem CID145053798
Molecular FormulaC27H56N4O5
Molecular Weight516.77 g/mol
Exact Mass516.43
IUPAC Name2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane
SMILESCC.CC.CC.CCC(=O)CN(CCN(CC=O)CCN(CC(=O)CC)CC(=O)NC)CC(=O)CC
InChIInChI=1S/C21H38N4O5.3C2H6/c1-5-18(27)14-24(15-19(28)6-2)10-8-23(12-13-26)9-11-25(16-20(29)7-3)17-21(30)22-4;3*1-2/h13H,5-12,14-17H2,1-4H3,(H,22,30);3*1-2H3
InChIKeyXVTYECFHKHBXHH-UHFFFAOYSA-N
XLogP2.85
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
CID 164569892
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 23526104
2-[ethyl(4-oxohexyl)amino]-N-methylacetamide
CID 106801333
N-methyl-2-[4-oxohexyl(propyl)amino]acetamide
CID 106801369
2-[ethyl-[2-[[2-(methylamino)-2-oxoethyl]-(2-oxoethyl)amino]propyl]amino]-N-formylacetamide
CID 166660807
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);dihydrate
CID 155903232
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[ethyl(2-oxoethyl)amino]ethyl]amino]acetic acid;ethane
CID 144635961
dichloroplatinum(2+);methyl-[2-[[2-(methylamino)-2-oxoethyl]-[2-[[2-(methylamino)-2-oxoethyl]-(2-methylazanidyl-2-oxoethyl)amino]ethyl]amino]acetyl]azanide
CID 11124899
N-methyl-2-[2-oxobutyl-[2-oxo-2-(6-oxoheptylamino)ethyl]amino]acetamide
CID 160754701
2-ethyl-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]but-2-enoic acid
CID 77100771
1-[2-[bis(3,3-dimethyl-2-oxobutyl)amino]ethyl-[2-[(3,3-dimethyl-2-oxobutyl)-(2-oxobutyl)amino]ethyl]amino]-3,3-dimethylbutan-2-one
CID 146264409
7-[bis[2-[[4-(methylamino)-4-oxobutyl]amino]-2-oxoethyl]amino]-N-methyl-6-oxoheptanamide;9-[bis[2-[[6-(methylamino)-6-oxohexyl]amino]-2-oxoethyl]amino]-N-methyl-8-oxononanamide;2-[bis(2-oxobutyl)amino]-N-methylacetamide;7-[[2-[2,10-dioxoundecyl-[2-[[7-(methylamino)-7-oxoheptyl]amino]-2-oxoethyl]amino]acetyl]amino]-N-methylheptanamide;tungsten
CID 159174586

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane?
The IUPAC name of 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane (CID 145053798) is 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane.
What is the SMILES notation for 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane?
The canonical SMILES for 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane is CC.CC.CC.CCC(=O)CN(CCN(CC=O)CCN(CC(=O)CC)CC(=O)NC)CC(=O)CC.
What is the InChIKey of 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane?
The InChIKey is XVTYECFHKHBXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O5.3C2H6/c1-5-18(27)14-24(15-19(28)6-2)10-8-23(12-13-26)9-11-25(16-20(29)7-3)17-21(30)22-4;3*1-2/h13H,5-12,14-17H2,1-4H3,(H,22,30);3*1-2H3.
What are the key properties of 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane?
2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane has a molecular weight of 516.77 g/mol, XLogP of 2.85, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(2-oxobutyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(2-oxobutyl)amino]-N-methylacetamide;ethane is sourced from PubChem (CID 145053798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).