(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide

C34H74N6O — CID 11621214

IUPAC(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
SMILESCCCCCCCCCCCCCCCCCCNCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C34H74N6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-37-27-19-17-24-33(36)34(41)40-32-23-31-39-29-21-20-28-38-30-22-25-35/h33,37-39H,2-32,35-36H2,1H3,(H,40,41)/t33-/m1/s1
InChIKeyKANAXAQTGSNDDS-MGBGTMOVSA-N
MW583.01 g/mol
LogP6.15
Rot. Bonds35

About (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide

(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide (PubChem CID 11621214) has the molecular formula C34H74N6O and a molecular weight of 583.01 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
PubChem CID11621214
Molecular FormulaC34H74N6O
Molecular Weight583.01 g/mol
Exact Mass582.59
IUPAC Name(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
SMILESCCCCCCCCCCCCCCCCCCNCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C34H74N6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-37-27-19-17-24-33(36)34(41)40-32-23-31-39-29-21-20-28-38-30-22-25-35/h33,37-39H,2-32,35-36H2,1H3,(H,40,41)/t33-/m1/s1
InChIKeyKANAXAQTGSNDDS-MGBGTMOVSA-N
XLogP6.15
TPSA117.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.01
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(5S)-5-amino-15-(3-aminopropylamino)-1-(hexylamino)pentadecan-6-one
CID 58260284
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-methylpropylamino)hexanamide
CID 88877305

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide?
The IUPAC name of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide (CID 11621214) is (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide.
What is the SMILES notation for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide?
The canonical SMILES for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide is CCCCCCCCCCCCCCCCCCNCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide?
The InChIKey is KANAXAQTGSNDDS-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H74N6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-37-27-19-17-24-33(36)34(41)40-32-23-31-39-29-21-20-28-38-30-22-25-35/h33,37-39H,2-32,35-36H2,1H3,(H,40,41)/t33-/m1/s1.
What are the key properties of (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide?
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide has a molecular weight of 583.01 g/mol, XLogP of 6.15, 35 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide is sourced from PubChem (CID 11621214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).