N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide

C32H68N6O2 — CID 10144565

IUPACN-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1
InChIKeyUSNCWPSRPOWEBG-SSEXGKCCSA-N
MW568.94 g/mol
LogP4.90
Rot. Bonds32

About N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide

N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide (PubChem CID 10144565) has the molecular formula C32H68N6O2 and a molecular weight of 568.94 g/mol. Its IUPAC name is N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide.

Molecular Properties

Compound NameN-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide
PubChem CID10144565
Molecular FormulaC32H68N6O2
Molecular Weight568.94 g/mol
Exact Mass568.54
IUPAC NameN-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1
InChIKeyUSNCWPSRPOWEBG-SSEXGKCCSA-N
XLogP4.90
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide?
The IUPAC name of N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide (CID 10144565) is N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide.
What is the SMILES notation for N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide?
The canonical SMILES for N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide?
The InChIKey is USNCWPSRPOWEBG-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H68N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40)/t30-/m1/s1.
What are the key properties of N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide?
N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide has a molecular weight of 568.94 g/mol, XLogP of 4.90, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 10144565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).