1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one

C14H31N5O2 — CID 57296683

IUPAC1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one
SMILESNCC(=O)C(N)CCCCCNCCCC(N)C(=O)CN
InChIInChI=1S/C14H31N5O2/c15-9-13(20)11(17)5-2-1-3-7-19-8-4-6-12(18)14(21)10-16/h11-12,19H,1-10,15-18H2
InChIKeyYUIQSGNGNYGYQO-UHFFFAOYSA-N
MW301.44 g/mol
LogP-1.37
Rot. Bonds14

About 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one

1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one (PubChem CID 57296683) has the molecular formula C14H31N5O2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one.

Molecular Properties

Compound Name1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one
PubChem CID57296683
Molecular FormulaC14H31N5O2
Molecular Weight301.44 g/mol
Exact Mass301.25
IUPAC Name1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one
SMILESNCC(=O)C(N)CCCCCNCCCC(N)C(=O)CN
InChIInChI=1S/C14H31N5O2/c15-9-13(20)11(17)5-2-1-3-7-19-8-4-6-12(18)14(21)10-16/h11-12,19H,1-10,15-18H2
InChIKeyYUIQSGNGNYGYQO-UHFFFAOYSA-N
XLogP-1.37
TPSA150.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one 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

(5S)-5-amino-15-(3-aminopropylamino)-1-(hexylamino)pentadecan-6-one
CID 58260284
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]-2-methylpropanamide
CID 58260355
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]butanamide
CID 58260252
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid
CID 22794530
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]cyclohexanecarboxamide
CID 58260226
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one?
The IUPAC name of 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one (CID 57296683) is 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one.
What is the SMILES notation for 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one?
The canonical SMILES for 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one is NCC(=O)C(N)CCCCCNCCCC(N)C(=O)CN.
What is the InChIKey of 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one?
The InChIKey is YUIQSGNGNYGYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N5O2/c15-9-13(20)11(17)5-2-1-3-7-19-8-4-6-12(18)14(21)10-16/h11-12,19H,1-10,15-18H2.
What are the key properties of 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one?
1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one has a molecular weight of 301.44 g/mol, XLogP of -1.37, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one is sourced from PubChem (CID 57296683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).