N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide

C26H55N7O3 — CID 129148802

IUPACN,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C26H55N7O3/c1-2-3-4-5-6-15-24(34)33(20-11-18-31-25(35)22(29)13-7-9-16-27)21-12-19-32-26(36)23(30)14-8-10-17-28/h22-23H,2-21,27-30H2,1H3,(H,31,35)(H,32,36)/t22-,23-/m0/s1
InChIKeyJTYOXHFWIMQCRV-GOTSBHOMSA-N
MW513.77 g/mol
LogP1.10
Rot. Bonds24

About N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide

N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide (PubChem CID 129148802) has the molecular formula C26H55N7O3 and a molecular weight of 513.77 g/mol. Its IUPAC name is N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide.

Molecular Properties

Compound NameN,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
PubChem CID129148802
Molecular FormulaC26H55N7O3
Molecular Weight513.77 g/mol
Exact Mass513.44
IUPAC NameN,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide
SMILESCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C26H55N7O3/c1-2-3-4-5-6-15-24(34)33(20-11-18-31-25(35)22(29)13-7-9-16-27)21-12-19-32-26(36)23(30)14-8-10-17-28/h22-23H,2-21,27-30H2,1H3,(H,31,35)(H,32,36)/t22-,23-/m0/s1
InChIKeyJTYOXHFWIMQCRV-GOTSBHOMSA-N
XLogP1.10
TPSA182.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 51.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide 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-[4-[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl-dodecanoylamino]butyl]-N-[3-(methylamino)propyl]dodecanamide;methane
CID 160701785
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
N,N-bis[3-[[(2R)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propyl]octanamide
CID 129151968
(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
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 101359409
N,N-bis(3-aminopropyl)octanamide;dihydrochloride
CID 134306237
2-amino-N-[2-[2-(2-aminododecanoylamino)ethyl-(2-aminoethyl)amino]ethyl]dodecanamide
CID 146653798

Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide?
The IUPAC name of N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide (CID 129148802) is N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide.
What is the SMILES notation for N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide?
The canonical SMILES for N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide is CCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)CCCCN)CCCNC(=O)[C@@H](N)CCCCN.
What is the InChIKey of N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide?
The InChIKey is JTYOXHFWIMQCRV-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H55N7O3/c1-2-3-4-5-6-15-24(34)33(20-11-18-31-25(35)22(29)13-7-9-16-27)21-12-19-32-26(36)23(30)14-8-10-17-28/h22-23H,2-21,27-30H2,1H3,(H,31,35)(H,32,36)/t22-,23-/m0/s1.
What are the key properties of N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide?
N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide has a molecular weight of 513.77 g/mol, XLogP of 1.10, 24 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octanamide is sourced from PubChem (CID 129148802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).