N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide

C26H55N5O — CID 126626894

IUPACN-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide
SMILESC=C(NCCCNCCCCNCCC)[C@@H](CCCCNC(=O)CCCCCCC)NC
InChIInChI=1S/C26H55N5O/c1-5-7-8-9-10-17-26(32)31-22-12-11-16-25(27-4)24(3)30-23-15-21-29-20-14-13-19-28-18-6-2/h25,27-30H,3,5-23H2,1-2,4H3,(H,31,32)/t25-/m1/s1
InChIKeySJRRIHNQPKHJCD-RUZDIDTESA-N
MW453.76 g/mol
LogP4.08
Rot. Bonds25

About N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide

N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide (PubChem CID 126626894) has the molecular formula C26H55N5O and a molecular weight of 453.76 g/mol. Its IUPAC name is N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide.

Molecular Properties

Compound NameN-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide
PubChem CID126626894
Molecular FormulaC26H55N5O
Molecular Weight453.76 g/mol
Exact Mass453.44
IUPAC NameN-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide
SMILESC=C(NCCCNCCCCNCCC)[C@@H](CCCCNC(=O)CCCCCCC)NC
InChIInChI=1S/C26H55N5O/c1-5-7-8-9-10-17-26(32)31-22-12-11-16-25(27-4)24(3)30-23-15-21-29-20-14-13-19-28-18-6-2/h25,27-30H,3,5-23H2,1-2,4H3,(H,31,32)/t25-/m1/s1
InChIKeySJRRIHNQPKHJCD-RUZDIDTESA-N
XLogP4.08
TPSA77.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.76
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide?
The IUPAC name of N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide (CID 126626894) is N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide.
What is the SMILES notation for N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide?
The canonical SMILES for N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide is C=C(NCCCNCCCCNCCC)[C@@H](CCCCNC(=O)CCCCCCC)NC.
What is the InChIKey of N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide?
The InChIKey is SJRRIHNQPKHJCD-RUZDIDTESA-N. The full InChI is InChI=1S/C26H55N5O/c1-5-7-8-9-10-17-26(32)31-22-12-11-16-25(27-4)24(3)30-23-15-21-29-20-14-13-19-28-18-6-2/h25,27-30H,3,5-23H2,1-2,4H3,(H,31,32)/t25-/m1/s1.
What are the key properties of N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide?
N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide has a molecular weight of 453.76 g/mol, XLogP of 4.08, 25 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-(methylamino)-6-[3-[4-(propylamino)butylamino]propylamino]hept-6-enyl]octanamide is sourced from PubChem (CID 126626894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).