(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide

C30H59N5O3 — CID 57414271

IUPAC(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN
InChIInChI=1S/C30H59N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29(37)34-27(20-17-18-23-31)25-35(26-28(33)36)30(38)22-19-24-32/h9-10,27H,2-8,11-26,31-32H2,1H3,(H2,33,36)(H,34,37)/b10-9-/t27-/m0/s1
InChIKeyWEHXHLWOWGEINY-ZDQMOETHSA-N
MW537.83 g/mol
LogP4.69
Rot. Bonds27

About (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide (PubChem CID 57414271) has the molecular formula C30H59N5O3 and a molecular weight of 537.83 g/mol. Its IUPAC name is (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
PubChem CID57414271
Molecular FormulaC30H59N5O3
Molecular Weight537.83 g/mol
Exact Mass537.46
IUPAC Name(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN
InChIInChI=1S/C30H59N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29(37)34-27(20-17-18-23-31)25-35(26-28(33)36)30(38)22-19-24-32/h9-10,27H,2-8,11-26,31-32H2,1H3,(H2,33,36)(H,34,37)/b10-9-/t27-/m0/s1
InChIKeyWEHXHLWOWGEINY-ZDQMOETHSA-N
XLogP4.69
TPSA144.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.83
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide (CID 57414271) is (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN.
What is the InChIKey of (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide?
The InChIKey is WEHXHLWOWGEINY-ZDQMOETHSA-N. The full InChI is InChI=1S/C30H59N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29(37)34-27(20-17-18-23-31)25-35(26-28(33)36)30(38)22-19-24-32/h9-10,27H,2-8,11-26,31-32H2,1H3,(H2,33,36)(H,34,37)/b10-9-/t27-/m0/s1.
What are the key properties of (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide has a molecular weight of 537.83 g/mol, XLogP of 4.69, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-6-amino-1-[4-aminobutanoyl-(2-amino-2-oxoethyl)amino]hexan-2-yl]octadec-9-enamide is sourced from PubChem (CID 57414271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).