(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide

C31H44BNO3 — CID 122232204

IUPAC(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide
SMILESCC(C)=C[C@H](CCCCCC(=O)N(Cc1ccccc1)Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H44BNO3/c1-25(2)22-28(32-35-30(3,4)31(5,6)36-32)20-14-9-15-21-29(34)33(23-26-16-10-7-11-17-26)24-27-18-12-8-13-19-27/h7-8,10-13,16-19,22,28H,9,14-15,20-21,23-24H2,1-6H3/t28-/m0/s1
InChIKeyWURLUNSINUVGOJ-NDEPHWFRSA-N
MW489.51 g/mol
LogP7.59
Rot. Bonds12

About (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide

(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide (PubChem CID 122232204) has the molecular formula C31H44BNO3 and a molecular weight of 489.51 g/mol. Its IUPAC name is (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide.

Molecular Properties

Compound Name(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide
PubChem CID122232204
Molecular FormulaC31H44BNO3
Molecular Weight489.51 g/mol
Exact Mass489.34
IUPAC Name(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide
SMILESCC(C)=C[C@H](CCCCCC(=O)N(Cc1ccccc1)Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H44BNO3/c1-25(2)22-28(32-35-30(3,4)31(5,6)36-32)20-14-9-15-21-29(34)33(23-26-16-10-7-11-17-26)24-27-18-12-8-13-19-27/h7-8,10-13,16-19,22,28H,9,14-15,20-21,23-24H2,1-6H3/t28-/m0/s1
InChIKeyWURLUNSINUVGOJ-NDEPHWFRSA-N
XLogP7.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(E,3S)-5,6,6-trimethyl-1-phenylhept-4-en-3-yl]-1,3,2-dioxaborolane
CID 122232202
N,N-dibenzyl-4-trimethylsilylbutanamide
CID 16744462
N-benzyl-5-chloro-N-ethylpentanamide
CID 28727812
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
benzyl (3R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octanoate
CID 164681739
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
benzyl (4R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 164681250
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)nonanamide
CID 42773042
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
N,N-dibenzyl-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 91963142
2-amino-5-(dibenzylamino)-5-oxopentanoic acid
CID 69304908

Frequently Asked Questions

What is the IUPAC name of (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide?
The IUPAC name of (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide (CID 122232204) is (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide.
What is the SMILES notation for (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide?
The canonical SMILES for (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide is CC(C)=C[C@H](CCCCCC(=O)N(Cc1ccccc1)Cc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide?
The InChIKey is WURLUNSINUVGOJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H44BNO3/c1-25(2)22-28(32-35-30(3,4)31(5,6)36-32)20-14-9-15-21-29(34)33(23-26-16-10-7-11-17-26)24-27-18-12-8-13-19-27/h7-8,10-13,16-19,22,28H,9,14-15,20-21,23-24H2,1-6H3/t28-/m0/s1.
What are the key properties of (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide?
(7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide has a molecular weight of 489.51 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N,N-dibenzyl-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-8-enamide is sourced from PubChem (CID 122232204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).