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

C36H45BN4O5 — CID 170550364

IUPAC5-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
SMILESCC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2c[nH]c3ccccc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C36H45BN4O5/c1-22(2)15-31(37-44-30-17-24-16-29(34(24,3)4)35(30,5)45-37)40-33(43)36(18-23-11-7-6-8-12-23)19-25(41-46-36)20-39-32(42)27-21-38-28-14-10-9-13-26(27)28/h6-14,21-22,24,29-31,38H,15-20H2,1-5H3,(H,39,42)(H,40,43)/t24-,29-,30+,31-,35-,36?/m0/s1
InChIKeyXTAHYDJVXPMXAK-CYMUUAQUSA-N
MW624.59 g/mol
LogP5.45
Rot. Bonds10

About 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

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 (PubChem CID 170550364) has the molecular formula C36H45BN4O5 and a molecular weight of 624.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID170550364
Molecular FormulaC36H45BN4O5
Molecular Weight624.59 g/mol
Exact Mass624.35
IUPAC Name5-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
SMILESCC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2c[nH]c3ccccc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C36H45BN4O5/c1-22(2)15-31(37-44-30-17-24-16-29(34(24,3)4)35(30,5)45-37)40-33(43)36(18-23-11-7-6-8-12-23)19-25(41-46-36)20-39-32(42)27-21-38-28-14-10-9-13-26(27)28/h6-14,21-22,24,29-31,38H,15-20H2,1-5H3,(H,39,42)(H,40,43)/t24-,29-,30+,31-,35-,36?/m0/s1
InChIKeyXTAHYDJVXPMXAK-CYMUUAQUSA-N
XLogP5.45
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.59
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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]-3-[[(1-propan-2-ylpyrazole-3-carbonyl)amino]methyl]-4H-1,2-oxazole-5-carboxamide
CID 170550326
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
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
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
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-(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
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
[1-[[5-benzyl-3-[[(2-phenylacetyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 174058598
N-[[5-benzyl-2-[(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]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide
CID 175777807
N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163634738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)C1(Cc2ccccc2)CC(CNC(=O)c2c[nH]c3ccccc23)=NO1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 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?
The InChIKey is XTAHYDJVXPMXAK-CYMUUAQUSA-N. The full InChI is InChI=1S/C36H45BN4O5/c1-22(2)15-31(37-44-30-17-24-16-29(34(24,3)4)35(30,5)45-37)40-33(43)36(18-23-11-7-6-8-12-23)19-25(41-46-36)20-39-32(42)27-21-38-28-14-10-9-13-26(27)28/h6-14,21-22,24,29-31,38H,15-20H2,1-5H3,(H,39,42)(H,40,43)/t24-,29-,30+,31-,35-,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 624.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170550364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).