(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide

C36H71N7O3 — CID 129148822

IUPAC(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C36H71N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(44)43(30-21-28-41-35(45)32(39)23-17-19-26-37)31-22-29-42-36(46)33(40)24-18-20-27-38/h6-7,9-10,32-33H,2-5,8,11-31,37-40H2,1H3,(H,41,45)(H,42,46)/b7-6+,10-9+/t32-,33-/m0/s1
InChIKeyRSRQFUAEBYWRTH-IFTPGUFJSA-N
MW650.01 g/mol
LogP4.55
Rot. Bonds32

About (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide

(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide (PubChem CID 129148822) has the molecular formula C36H71N7O3 and a molecular weight of 650.01 g/mol. Its IUPAC name is (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
PubChem CID129148822
Molecular FormulaC36H71N7O3
Molecular Weight650.01 g/mol
Exact Mass649.56
IUPAC Name(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C36H71N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(44)43(30-21-28-41-35(45)32(39)23-17-19-26-37)31-22-29-42-36(46)33(40)24-18-20-27-38/h6-7,9-10,32-33H,2-5,8,11-31,37-40H2,1H3,(H,41,45)(H,42,46)/b7-6+,10-9+/t32-,33-/m0/s1
InChIKeyRSRQFUAEBYWRTH-IFTPGUFJSA-N
XLogP4.55
TPSA182.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide 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,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
CID 129148802
(Z)-N-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl]-N-[4-[3-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propyl-[(Z)-octadec-8-enoyl]amino]butyl]octadec-8-enamide
CID 101145413
N-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
CID 160701785
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 101359409
(Z)-N-[3-[[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-[(6S)-6,10-diamino-5-oxodecyl]amino]acetyl]-[4-[[(Z)-hept-4-enoyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 58152588
(Z)-N-[3-[[(2S)-2,5-diaminopentanoyl]amino]propyl]-N-[4-[3-[3-[[(2S)-2,5-diaminopentanoyl]amino]propyl-[(Z)-hept-4-enoyl]amino]propyl-[(Z)-hept-4-enoyl]amino]butyl]hept-4-enamide;tetrahydrochloride
CID 160538411
N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
CID 129151968
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide?
The IUPAC name of (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide (CID 129148822) is (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide?
The canonical SMILES for (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide is CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide?
The InChIKey is RSRQFUAEBYWRTH-IFTPGUFJSA-N. The full InChI is InChI=1S/C36H71N7O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(44)43(30-21-28-41-35(45)32(39)23-17-19-26-37)31-22-29-42-36(46)33(40)24-18-20-27-38/h6-7,9-10,32-33H,2-5,8,11-31,37-40H2,1H3,(H,41,45)(H,42,46)/b7-6+,10-9+/t32-,33-/m0/s1.
What are the key properties of (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide?
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide has a molecular weight of 650.01 g/mol, XLogP of 4.55, 32 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide is sourced from PubChem (CID 129148822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).