12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide

C36H73N7O4 — CID 25143771

IUPAC12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
SMILESNCCCCC(N)C(=O)NCCCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(N)=O
InChIInChI=1S/C36H73N7O4/c37-27-19-17-23-31(39)36(47)42-30-22-14-10-6-1-3-7-11-15-25-33(44)41-29-21-13-9-5-2-4-8-12-16-26-34(45)43-32(35(40)46)24-18-20-28-38/h31-32H,1-30,37-39H2,(H2,40,46)(H,41,44)(H,42,47)(H,43,45)
InChIKeyWYNMCUAZTYKNKS-UHFFFAOYSA-N
MW668.02 g/mol
LogP4.58
Rot. Bonds35

About 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide

12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide (PubChem CID 25143771) has the molecular formula C36H73N7O4 and a molecular weight of 668.02 g/mol. Its IUPAC name is 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide.

Molecular Properties

Compound Name12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
PubChem CID25143771
Molecular FormulaC36H73N7O4
Molecular Weight668.02 g/mol
Exact Mass667.57
IUPAC Name12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
SMILESNCCCCC(N)C(=O)NCCCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(N)=O
InChIInChI=1S/C36H73N7O4/c37-27-19-17-23-31(39)36(47)42-30-22-14-10-6-1-3-7-11-15-25-33(44)41-29-21-13-9-5-2-4-8-12-16-26-34(45)43-32(35(40)46)24-18-20-28-38/h31-32H,1-30,37-39H2,(H2,40,46)(H,41,44)(H,42,47)(H,43,45)
InChIKeyWYNMCUAZTYKNKS-UHFFFAOYSA-N
XLogP4.58
TPSA208.45 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.02
LogP ≤ 54.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide with MolForge

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Related Compounds

Ethylenebis(stearamide)
CID 8044
(R)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 10144565
(S)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 9916009
N,N'-Ethylenebispalmitamide
CID 79654
Diethylenetriamine distearamide
CID 82465
Lycetamine
CID 10595298
N-(2-Amino-2-oxoethyl)tetradecanamide
CID 469034
Hexanamide, 2,6-diamino-N-dodecyl-, (S)-
CID 10805166
6-Amino-2-(dodecylamino)hexanamide
CID 44352589
N-Lauroyl-L-glutamic acid di-n-butylamide
CID 113401
Decanamide, N,N'-1,2-ethanediylbis-
CID 283611
Ori-1202
CID 9905576

Frequently Asked Questions

What is the IUPAC name of 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide?
The IUPAC name of 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide (CID 25143771) is 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide.
What is the SMILES notation for 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide?
The canonical SMILES for 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide is NCCCCC(N)C(=O)NCCCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(N)=O.
What is the InChIKey of 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide?
The InChIKey is WYNMCUAZTYKNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N7O4/c37-27-19-17-23-31(39)36(47)42-30-22-14-10-6-1-3-7-11-15-25-33(44)41-29-21-13-9-5-2-4-8-12-16-26-34(45)43-32(35(40)46)24-18-20-28-38/h31-32H,1-30,37-39H2,(H2,40,46)(H,41,44)(H,42,47)(H,43,45).
What are the key properties of 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide?
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide has a molecular weight of 668.02 g/mol, XLogP of 4.58, 35 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide is sourced from PubChem (CID 25143771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).