(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

C25H34N6O5 — CID 23868777

IUPAC(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
SMILESCC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)CCC2(O3)C1C(=O)NCn1nnc2ccccc21
InChIInChI=1S/C25H34N6O5/c1-5-14(2)17(12-32)31-20(22(34)27-13-30-16-9-7-6-8-15(16)28-29-30)25-11-10-24(3,36-25)18(21(33)26-4)19(25)23(31)35/h6-9,14,17-20,32H,5,10-13H2,1-4H3,(H,26,33)(H,27,34)/t14-,17-,18-,19-,20?,24+,25?/m0/s1
InChIKeyPRNWGOILNSQDDN-WIWRETNOSA-N
MW498.58 g/mol
LogP0.42
Rot. Bonds8

About (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

(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 (PubChem CID 23868777) has the molecular formula C25H34N6O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23868777
Molecular FormulaC25H34N6O5
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name(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
SMILESCC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)CCC2(O3)C1C(=O)NCn1nnc2ccccc21
InChIInChI=1S/C25H34N6O5/c1-5-14(2)17(12-32)31-20(22(34)27-13-30-16-9-7-6-8-15(16)28-29-30)25-11-10-24(3,36-25)18(21(33)26-4)19(25)23(31)35/h6-9,14,17-20,32H,5,10-13H2,1-4H3,(H,26,33)(H,27,34)/t14-,17-,18-,19-,20?,24+,25?/m0/s1
InChIKeyPRNWGOILNSQDDN-WIWRETNOSA-N
XLogP0.42
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[(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
(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
(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
(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,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924373
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,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782374
(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
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782435

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)CCC2(O3)C1C(=O)NCn1nnc2ccccc21.
What is the InChIKey of (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?
The InChIKey is PRNWGOILNSQDDN-WIWRETNOSA-N. The full InChI is InChI=1S/C25H34N6O5/c1-5-14(2)17(12-32)31-20(22(34)27-13-30-16-9-7-6-8-15(16)28-29-30)25-11-10-24(3,36-25)18(21(33)26-4)19(25)23(31)35/h6-9,14,17-20,32H,5,10-13H2,1-4H3,(H,26,33)(H,27,34)/t14-,17-,18-,19-,20?,24+,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.58 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23868777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).