ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H35N5O6 — CID 23922499

IUPACethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NCn3nnc4ccccc43)C23CC[C@@]1(C)O3
InChIInChI=1S/C26H35N5O6/c1-5-15(3)18(13-32)31-21(22(33)27-14-30-17-10-8-7-9-16(17)28-29-30)26-12-11-25(4,37-26)20(19(26)23(31)34)24(35)36-6-2/h7-10,15,18-21,32H,5-6,11-14H2,1-4H3,(H,27,33)/t15-,18-,19-,20-,21?,25+,26?/m0/s1
InChIKeyODVZJRDHJLVDMY-NXCVKGJYSA-N
MW513.60 g/mol
LogP1.24
Rot. Bonds9

About ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922499) has the molecular formula C26H35N5O6 and a molecular weight of 513.60 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23922499
Molecular FormulaC26H35N5O6
Molecular Weight513.60 g/mol
Exact Mass513.26
IUPAC Nameethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NCn3nnc4ccccc43)C23CC[C@@]1(C)O3
InChIInChI=1S/C26H35N5O6/c1-5-15(3)18(13-32)31-21(22(33)27-14-30-17-10-8-7-9-16(17)28-29-30)26-12-11-25(4,37-26)20(19(26)23(31)34)24(35)36-6-2/h7-10,15,18-21,32H,5-6,11-14H2,1-4H3,(H,27,33)/t15-,18-,19-,20-,21?,25+,26?/m0/s1
InChIKeyODVZJRDHJLVDMY-NXCVKGJYSA-N
XLogP1.24
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868777
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896725
ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894460
ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809787
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952566
ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838386
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782862
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980221
ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950559
ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866661
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755395
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753951

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922499) is ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)NCn3nnc4ccccc43)C23CC[C@@]1(C)O3.
What is the InChIKey of ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ODVZJRDHJLVDMY-NXCVKGJYSA-N. The full InChI is InChI=1S/C26H35N5O6/c1-5-15(3)18(13-32)31-21(22(33)27-14-30-17-10-8-7-9-16(17)28-29-30)26-12-11-25(4,37-26)20(19(26)23(31)34)24(35)36-6-2/h7-10,15,18-21,32H,5-6,11-14H2,1-4H3,(H,27,33)/t15-,18-,19-,20-,21?,25+,26?/m0/s1.
What are the key properties of ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 513.60 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).