N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide

C42H83N3O2 — CID 91552570

IUPACN-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)N(CCCCCCC(CCCCCCCCCCCCCCCCC)N(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C42H83N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-34-39(44(5)6)35-31-28-29-33-37-45(42(47)41(43)38(3)4)40(46)36-32-27-25-16-14-12-10-8-2/h8,38-39,41H,2,7,9-37,43H2,1,3-6H3/t39?,41-/m0/s1
InChIKeyJUIAQHVDRXBBLU-PQEJLDEPSA-N
MW662.14 g/mol
LogP11.77
Rot. Bonds35

About N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide

N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide (PubChem CID 91552570) has the molecular formula C42H83N3O2 and a molecular weight of 662.14 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide
PubChem CID91552570
Molecular FormulaC42H83N3O2
Molecular Weight662.14 g/mol
Exact Mass661.65
IUPAC NameN-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)N(CCCCCCC(CCCCCCCCCCCCCCCCC)N(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C42H83N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-34-39(44(5)6)35-31-28-29-33-37-45(42(47)41(43)38(3)4)40(46)36-32-27-25-16-14-12-10-8-2/h8,38-39,41H,2,7,9-37,43H2,1,3-6H3/t39?,41-/m0/s1
InChIKeyJUIAQHVDRXBBLU-PQEJLDEPSA-N
XLogP11.77
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.14
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide with MolForge

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Related Compounds

Oleoylalanyl-alanyl-prolyl-valine amide
CID 6439083
Oleoylalanyl-alanyl-prolyl-N-propylvalinamide
CID 6439084
(Z)-N-[2-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87149959
6-[[(2S)-2-amino-3-methylbutanoyl]-nonanoylamino]hexyl-trimethylazanium
CID 90696425
6-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]hexyl-trimethylazanium
CID 90813321
N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide
CID 91005652
3-[[(2S)-2-amino-3-methylbutanoyl]-undec-10-enoylamino]propyl-trimethylazanium
CID 91373260
trimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]azanium
CID 91435066
Trimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 58770
Dioleic acid, diamide with N-(2-aminomethylethyl)propane-1,2-diamine
CID 126843393
Ethyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3684857
2,6-diamino-N,N'-bis[(Z)-octadec-9-enyl]heptanediamide
CID 10168874

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide?
The IUPAC name of N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide (CID 91552570) is N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide.
What is the SMILES notation for N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide?
The canonical SMILES for N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide is C=CCCCCCCCCC(=O)N(CCCCCCC(CCCCCCCCCCCCCCCCC)N(C)C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide?
The InChIKey is JUIAQHVDRXBBLU-PQEJLDEPSA-N. The full InChI is InChI=1S/C42H83N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-30-34-39(44(5)6)35-31-28-29-33-37-45(42(47)41(43)38(3)4)40(46)36-32-27-25-16-14-12-10-8-2/h8,38-39,41H,2,7,9-37,43H2,1,3-6H3/t39?,41-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide?
N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide has a molecular weight of 662.14 g/mol, XLogP of 11.77, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-methylbutanoyl]-N-[7-(dimethylamino)tetracosyl]undec-10-enamide is sourced from PubChem (CID 91552570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).