(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide

C41H81N5O2 — CID 178056659

IUPAC(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN/C(=N/C)NC)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)46-38(35-37-45-41(42-3)43-4)40(48)44-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H,44,48)(H,46,47)(H2,42,43,45)/b21-19-/t38-/m0/s1
InChIKeySCRFNUKONBBFMS-IPENJVLJSA-N
MW676.13 g/mol
LogP10.29
Rot. Bonds35

About (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide (PubChem CID 178056659) has the molecular formula C41H81N5O2 and a molecular weight of 676.13 g/mol. Its IUPAC name is (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
PubChem CID178056659
Molecular FormulaC41H81N5O2
Molecular Weight676.13 g/mol
Exact Mass675.64
IUPAC Name(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN/C(=N/C)NC)C(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)46-38(35-37-45-41(42-3)43-4)40(48)44-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H,44,48)(H,46,47)(H2,42,43,45)/b21-19-/t38-/m0/s1
InChIKeySCRFNUKONBBFMS-IPENJVLJSA-N
XLogP10.29
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.13
LogP ≤ 510.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-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

Related Compounds

(E)-N-[1-(hexadecylamino)-5-(methylamino)-1-oxopentan-2-yl]octadec-9-enamide
CID 59866760
N-[4-[[amino(dimethylamino)methylidene]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide
CID 72582145
N-[6-amino-1-(octadec-9-enylamino)-1-oxohexan-2-yl]octadeca-9,12-dienamide
CID 123190154
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
CID 58668171
(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
CID 89228660
(2S)-2-(butanoylamino)-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid
CID 158304088
N-[1-(octadecylamino)-1-oxo-4-sulfanylbutan-2-yl]undec-10-enamide
CID 102143506
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide (CID 178056659) is (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN/C(=N/C)NC)C(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?
The InChIKey is SCRFNUKONBBFMS-IPENJVLJSA-N. The full InChI is InChI=1S/C41H81N5O2/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(47)46-38(35-37-45-41(42-3)43-4)40(48)44-36-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h19,21,38H,5-18,20,22-37H2,1-4H3,(H,44,48)(H,46,47)(H2,42,43,45)/b21-19-/t38-/m0/s1.
What are the key properties of (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide has a molecular weight of 676.13 g/mol, XLogP of 10.29, 35 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-4-[(N,N'-dimethylcarbamimidoyl)amino]-1-(hexadecylamino)-1-oxobutan-2-yl]octadec-9-enamide is sourced from PubChem (CID 178056659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).