N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide

C25H53N5O2 — CID 159397437

IUPACN-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
SMILESCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCNCCCCNCCCC
InChIInChI=1S/C25H53N5O2/c1-3-5-7-8-9-16-24(31)29-21-11-10-15-23(26)25(32)30-22-14-20-28-19-13-12-18-27-17-6-4-2/h23,27-28H,3-22,26H2,1-2H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeyLMXJALKGORGMEI-QHCPKHFHSA-N
MW455.73 g/mol
LogP3.23
Rot. Bonds24

About N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide

N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide (PubChem CID 159397437) has the molecular formula C25H53N5O2 and a molecular weight of 455.73 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
PubChem CID159397437
Molecular FormulaC25H53N5O2
Molecular Weight455.73 g/mol
Exact Mass455.42
IUPAC NameN-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
SMILESCCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCNCCCCNCCCC
InChIInChI=1S/C25H53N5O2/c1-3-5-7-8-9-16-24(31)29-21-11-10-15-23(26)25(32)30-22-14-20-28-19-13-12-18-27-17-6-4-2/h23,27-28H,3-22,26H2,1-2H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeyLMXJALKGORGMEI-QHCPKHFHSA-N
XLogP3.23
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide with MolForge

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Related Compounds

(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-6-(dodecanoylamino)hexanoic acid;N-octadecylformamide
CID 87995188
decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
N-[3-[3-[4-[3-(5-oxotridecylamino)propylamino]butylamino]propylamino]propyl]nonanamide
CID 24992297
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]butanamide
CID 58260252
2-amino-6-(2,5-dioxopyrrol-1-yl)-N-[5-(hexylamino)-5-oxopentyl]hexanamide;ethane
CID 142928631

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide?
The IUPAC name of N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide (CID 159397437) is N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide.
What is the SMILES notation for N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide?
The canonical SMILES for N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide is CCCCCCCC(=O)NCCCC[C@H](N)C(=O)NCCCNCCCCNCCCC.
What is the InChIKey of N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide?
The InChIKey is LMXJALKGORGMEI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H53N5O2/c1-3-5-7-8-9-16-24(31)29-21-11-10-15-23(26)25(32)30-22-14-20-28-19-13-12-18-27-17-6-4-2/h23,27-28H,3-22,26H2,1-2H3,(H,29,31)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide?
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide has a molecular weight of 455.73 g/mol, XLogP of 3.23, 24 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide is sourced from PubChem (CID 159397437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).