6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide

C28H56N6O — CID 72625961

IUPAC6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
SMILESCC(NCCCCC(N)C(=O)NCCCNCCCCNCCCN)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H56N6O/c1-21(27-24-17-22-16-23(19-24)20-25(27)18-22)33-14-3-2-8-26(30)28(35)34-15-7-13-32-11-5-4-10-31-12-6-9-29/h21-27,31-33H,2-20,29-30H2,1H3,(H,34,35)
InChIKeyJCIFKYIDSHLPKM-UHFFFAOYSA-N
MW492.80 g/mol
LogP2.35
Rot. Bonds20

About 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide

6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide (PubChem CID 72625961) has the molecular formula C28H56N6O and a molecular weight of 492.80 g/mol. Its IUPAC name is 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide.

Molecular Properties

Compound Name6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
PubChem CID72625961
Molecular FormulaC28H56N6O
Molecular Weight492.80 g/mol
Exact Mass492.45
IUPAC Name6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
SMILESCC(NCCCCC(N)C(=O)NCCCNCCCCNCCCN)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H56N6O/c1-21(27-24-17-22-16-23(19-24)20-25(27)18-22)33-14-3-2-8-26(30)28(35)34-15-7-13-32-11-5-4-10-31-12-6-9-29/h21-27,31-33H,2-20,29-30H2,1H3,(H,34,35)
InChIKeyJCIFKYIDSHLPKM-UHFFFAOYSA-N
XLogP2.35
TPSA117.23 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 52.35
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

2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-methylpropylamino)hexanamide
CID 88877305
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]cyclohexanecarboxamide
CID 72568812
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
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-hydroxypropanamide
CID 10924229
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(butanoylamino)pentanamide
CID 59104625
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexanamide
CID 10301860
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-methylpropanamide
CID 154982765

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide?
The IUPAC name of 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide (CID 72625961) is 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide.
What is the SMILES notation for 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide?
The canonical SMILES for 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide is CC(NCCCCC(N)C(=O)NCCCNCCCCNCCCN)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide?
The InChIKey is JCIFKYIDSHLPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N6O/c1-21(27-24-17-22-16-23(19-24)20-25(27)18-22)33-14-3-2-8-26(30)28(35)34-15-7-13-32-11-5-4-10-31-12-6-9-29/h21-27,31-33H,2-20,29-30H2,1H3,(H,34,35).
What are the key properties of 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide?
6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide has a molecular weight of 492.80 g/mol, XLogP of 2.35, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-adamantyl)ethylamino]-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide is sourced from PubChem (CID 72625961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).