3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide

C26H52N8O5 — CID 118011724

IUPAC3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide
SMILESCNC(=O)CCN(CCNCCN(CCC(=O)NC)CCN(CCC(C)=O)CCC(=O)NC)CCC(=O)NC
InChIInChI=1S/C26H52N8O5/c1-22(35)6-13-33(16-9-25(38)29-4)20-21-34(17-10-26(39)30-5)19-12-31-11-18-32(14-7-23(36)27-2)15-8-24(37)28-3/h31H,6-21H2,1-5H3,(H,27,36)(H,28,37)(H,29,38)(H,30,39)
InChIKeyUTWYVTMVTUIWIU-UHFFFAOYSA-N
MW556.75 g/mol
LogP-1.99
Rot. Bonds24

About 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide

3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide (PubChem CID 118011724) has the molecular formula C26H52N8O5 and a molecular weight of 556.75 g/mol. Its IUPAC name is 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide
PubChem CID118011724
Molecular FormulaC26H52N8O5
Molecular Weight556.75 g/mol
Exact Mass556.41
IUPAC Name3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide
SMILESCNC(=O)CCN(CCNCCN(CCC(=O)NC)CCN(CCC(C)=O)CCC(=O)NC)CCC(=O)NC
InChIInChI=1S/C26H52N8O5/c1-22(35)6-13-33(16-9-25(38)29-4)20-21-34(17-10-26(39)30-5)19-12-31-11-18-32(14-7-23(36)27-2)15-8-24(37)28-3/h31H,6-21H2,1-5H3,(H,27,36)(H,28,37)(H,29,38)(H,30,39)
InChIKeyUTWYVTMVTUIWIU-UHFFFAOYSA-N
XLogP-1.99
TPSA155.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]-N-methylpropanamide
CID 58105683
3-[2-[2-aminoethyl(3-oxobutyl)amino]ethyl-propylamino]-N-methylpropanamide
CID 118657481
3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethyl-[3-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethyl-[3-(methylamino)-3-oxopropyl]amino]propyl]amino]-N-methylpropanamide
CID 167153611
4-[2-[2-[bis(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]ethyl-(3-oxobutyl)amino]butan-2-one
CID 168813653
3-[2-[5-aminopentyl-[3-(methylamino)-3-oxopropyl]amino]ethylamino]-N-methylpropanamide
CID 58105591
6-[5-[bis[3-(methylamino)-3-oxopropyl]amino]pentylamino]-N-methylhexanamide
CID 58105394
3-(dipropylamino)-N-methylpropanamide
CID 90814262
3-[2-(2-hydroxyethylamino)ethyl-[3-hydroxy-3-(methylamino)propyl]amino]-N-methylpropanamide
CID 143379071
N-methyl-2-[3-oxobutyl(propyl)amino]acetamide
CID 62036736
3-[3-oxobutyl(propyl)amino]-N-propylpropanamide
CID 118297775
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
4-[2-(dimethylamino)ethylamino]-N-methylbutanamide
CID 63890540

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide?
The IUPAC name of 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide (CID 118011724) is 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide?
The canonical SMILES for 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide is CNC(=O)CCN(CCNCCN(CCC(=O)NC)CCN(CCC(C)=O)CCC(=O)NC)CCC(=O)NC.
What is the InChIKey of 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide?
The InChIKey is UTWYVTMVTUIWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N8O5/c1-22(35)6-13-33(16-9-25(38)29-4)20-21-34(17-10-26(39)30-5)19-12-31-11-18-32(14-7-23(36)27-2)15-8-24(37)28-3/h31H,6-21H2,1-5H3,(H,27,36)(H,28,37)(H,29,38)(H,30,39).
What are the key properties of 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide?
3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide has a molecular weight of 556.75 g/mol, XLogP of -1.99, 24 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[bis[3-(methylamino)-3-oxopropyl]amino]ethylamino]ethyl-[3-(methylamino)-3-oxopropyl]amino]ethyl-(3-oxobutyl)amino]-N-methylpropanamide is sourced from PubChem (CID 118011724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).