2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide

C26H56N6O — CID 23400708

IUPAC2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide
SMILESCC(C)=CCCC(C)CCNCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C26H56N6O/c1-23(2)11-8-12-24(3)14-22-31-16-5-4-13-25(28)26(33)32-21-10-20-30-18-7-6-17-29-19-9-15-27/h11,24-25,29-31H,4-10,12-22,27-28H2,1-3H3,(H,32,33)
InChIKeySRTXRGKNBOPWCA-UHFFFAOYSA-N
MW468.78 g/mol
LogP2.66
Rot. Bonds24

About 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide

2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide (PubChem CID 23400708) has the molecular formula C26H56N6O and a molecular weight of 468.78 g/mol. Its IUPAC name is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide.

Molecular Properties

Compound Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide
PubChem CID23400708
Molecular FormulaC26H56N6O
Molecular Weight468.78 g/mol
Exact Mass468.45
IUPAC Name2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide
SMILESCC(C)=CCCC(C)CCNCCCCC(N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C26H56N6O/c1-23(2)11-8-12-24(3)14-22-31-16-5-4-13-25(28)26(33)32-21-10-20-30-18-7-6-17-29-19-9-15-27/h11,24-25,29-31H,4-10,12-22,27-28H2,1-3H3,(H,32,33)
InChIKeySRTXRGKNBOPWCA-UHFFFAOYSA-N
XLogP2.66
TPSA117.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-isopropyl alpha-methylarachidonoyl amine
CID 5283418
(3R,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-3-methylhept-5-en-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 70691873
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73347185
(3S,6S,9S,12R,15S,18R,21S,24R,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhept-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73353257
ALA-VPA Conjugate-1
CID 162650105
Cyclosporin F
CID 13192759
(3R,6S,9R,12R,15S,18R,21S,24S,30S,33S)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E,2R)-2-methylhex-4-enyl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 163021832
N-cyclopropyl-3-[1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-4-yl]propanamide
CID 42564928
30-Ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-(2-methylhex-4-en-1-yl)-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73167392
N-[(2S)-1-[[(2S)-6-methylhept-5-en-2-yl]amino]-1-oxopropan-2-yl]octanamide
CID 46919632
N-[2-(2,6-diaminohexanoylamino)ethyl]-2-hexadecyl-N'-octadec-9-enylpropanediamide
CID 123517502
N-[2-(tert-butylamino)-2-oxoethyl]-2-cyclopent-2-en-1-ylacetamide
CID 18153592

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide?
The IUPAC name of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide (CID 23400708) is 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide.
What is the SMILES notation for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide?
The canonical SMILES for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide is CC(C)=CCCC(C)CCNCCCCC(N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide?
The InChIKey is SRTXRGKNBOPWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56N6O/c1-23(2)11-8-12-24(3)14-22-31-16-5-4-13-25(28)26(33)32-21-10-20-30-18-7-6-17-29-19-9-15-27/h11,24-25,29-31H,4-10,12-22,27-28H2,1-3H3,(H,32,33).
What are the key properties of 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide?
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide has a molecular weight of 468.78 g/mol, XLogP of 2.66, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(3,7-dimethyloct-6-enylamino)hexanamide is sourced from PubChem (CID 23400708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).