5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide

C40H43BN2O5 — CID 170550324

IUPAC5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)C4(Cc5ccccc5)CC(COc5ccc6ccccc6c5)=NO4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C40H43BN2O5/c1-38(2)31-22-34(38)39(3)35(23-31)46-41(47-39)36(20-27-12-6-4-7-13-27)42-37(44)40(24-28-14-8-5-9-15-28)25-32(43-48-40)26-45-33-19-18-29-16-10-11-17-30(29)21-33/h4-19,21,31,34-36H,20,22-26H2,1-3H3,(H,42,44)/t31-,34-,35+,36-,39-,40?/m0/s1
InChIKeySRHGODSRGMEKIB-YCBHOKIBSA-N
MW642.61 g/mol
LogP6.97
Rot. Bonds10

About 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide

5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide (PubChem CID 170550324) has the molecular formula C40H43BN2O5 and a molecular weight of 642.61 g/mol. Its IUPAC name is 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide
PubChem CID170550324
Molecular FormulaC40H43BN2O5
Molecular Weight642.61 g/mol
Exact Mass642.33
IUPAC Name5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)C4(Cc5ccccc5)CC(COc5ccc6ccccc6c5)=NO4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C40H43BN2O5/c1-38(2)31-22-34(38)39(3)35(23-31)46-41(47-39)36(20-27-12-6-4-7-13-27)42-37(44)40(24-28-14-8-5-9-15-28)25-32(43-48-40)26-45-33-19-18-29-16-10-11-17-30(29)21-33/h4-19,21,31,34-36H,20,22-26H2,1-3H3,(H,42,44)/t31-,34-,35+,36-,39-,40?/m0/s1
InChIKeySRHGODSRGMEKIB-YCBHOKIBSA-N
XLogP6.97
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

[1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058331
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 163398087
3-[(isoquinoline-1-carbonylamino)methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550370
5-benzyl-3-[[(5-methylpyrazine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550152
3-[[(3-aminopyrazine-2-carbonyl)amino]methyl]-5-benzyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550073
5-benzyl-3-[[(6-cyanopyridine-2-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550277
3-[(isoquinoline-1-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-5-[[3-(trifluoromethoxy)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
CID 170550156
[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 163398113
5-benzyl-3-(3-tert-butylphenyl)-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 163398485
5-benzyl-3-[(1H-indole-3-carbonylamino)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550364
5-[(3-methoxyphenyl)methyl]-3-[[(5-methyl-2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550356
3-[[(2-cyclopentyl-5-methylpyrazole-3-carbonyl)amino]methyl]-5-[(3-methylphenyl)methyl]-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4H-1,2-oxazole-5-carboxamide
CID 170550327

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide (CID 170550324) is 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4ccccc4)NC(=O)C4(Cc5ccccc5)CC(COc5ccc6ccccc6c5)=NO4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide?
The InChIKey is SRHGODSRGMEKIB-YCBHOKIBSA-N. The full InChI is InChI=1S/C40H43BN2O5/c1-38(2)31-22-34(38)39(3)35(23-31)46-41(47-39)36(20-27-12-6-4-7-13-27)42-37(44)40(24-28-14-8-5-9-15-28)25-32(43-48-40)26-45-33-19-18-29-16-10-11-17-30(29)21-33/h4-19,21,31,34-36H,20,22-26H2,1-3H3,(H,42,44)/t31-,34-,35+,36-,39-,40?/m0/s1.
What are the key properties of 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide?
5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide has a molecular weight of 642.61 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(naphthalen-2-yloxymethyl)-N-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 170550324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).