N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide

C34H66N2O2 — CID 139994112

IUPACN-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C34H66N2O2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-34(38)33(31(3)4)36-32(37)29-27-25-23-14-12-10-8-6-2/h6,31,33H,2,5,7-30H2,1,3-4H3,(H,35,38)(H,36,37)/t33-/m0/s1
InChIKeyODTUZLPKSIQGKR-XIFFEERXSA-N
MW534.91 g/mol
LogP9.81
Rot. Bonds29

About N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide

N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide (PubChem CID 139994112) has the molecular formula C34H66N2O2 and a molecular weight of 534.91 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide
PubChem CID139994112
Molecular FormulaC34H66N2O2
Molecular Weight534.91 g/mol
Exact Mass534.51
IUPAC NameN-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C34H66N2O2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-34(38)33(31(3)4)36-32(37)29-27-25-23-14-12-10-8-6-2/h6,31,33H,2,5,7-30H2,1,3-4H3,(H,35,38)(H,36,37)/t33-/m0/s1
InChIKeyODTUZLPKSIQGKR-XIFFEERXSA-N
XLogP9.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.91
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide?
The IUPAC name of N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide (CID 139994112) is N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide?
The canonical SMILES for N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide is C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCCCCCCCCCCCCCC)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide?
The InChIKey is ODTUZLPKSIQGKR-XIFFEERXSA-N. The full InChI is InChI=1S/C34H66N2O2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-34(38)33(31(3)4)36-32(37)29-27-25-23-14-12-10-8-6-2/h6,31,33H,2,5,7-30H2,1,3-4H3,(H,35,38)(H,36,37)/t33-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide?
N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide has a molecular weight of 534.91 g/mol, XLogP of 9.81, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]undec-10-enamide is sourced from PubChem (CID 139994112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).