(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H31N3O5 — CID 23980406

IUPAC(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)CCC2(O3)C1C(=O)NCc1ccccc1
InChIInChI=1S/C23H31N3O5/c1-4-15(13-27)26-18(20(29)25-12-14-8-6-5-7-9-14)23-11-10-22(2,31-23)16(19(28)24-3)17(23)21(26)30/h5-9,15-18,27H,4,10-13H2,1-3H3,(H,24,28)(H,25,29)/t15-,16+,17-,18?,22-,23?/m0/s1
InChIKeyRSBJDEQZBJEXCD-NNKHKWLRSA-N
MW429.52 g/mol
LogP0.58
Rot. Bonds7

About (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980406) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980406
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)CCC2(O3)C1C(=O)NCc1ccccc1
InChIInChI=1S/C23H31N3O5/c1-4-15(13-27)26-18(20(29)25-12-14-8-6-5-7-9-14)23-11-10-22(2,31-23)16(19(28)24-3)17(23)21(26)30/h5-9,15-18,27H,4,10-13H2,1-3H3,(H,24,28)(H,25,29)/t15-,16+,17-,18?,22-,23?/m0/s1
InChIKeyRSBJDEQZBJEXCD-NNKHKWLRSA-N
XLogP0.58
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753585
(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811679
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753332
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896510
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896668
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840508
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926300
(5R,6S,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840012
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840551
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981984
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980743
(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924673

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980406) is (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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](CO)N1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)CCC2(O3)C1C(=O)NCc1ccccc1.
What is the InChIKey of (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RSBJDEQZBJEXCD-NNKHKWLRSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-15(13-27)26-18(20(29)25-12-14-8-6-5-7-9-14)23-11-10-22(2,31-23)16(19(28)24-3)17(23)21(26)30/h5-9,15-18,27H,4,10-13H2,1-3H3,(H,24,28)(H,25,29)/t15-,16+,17-,18?,22-,23?/m0/s1.
What are the key properties of (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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 429.52 g/mol, XLogP of 0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-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 23980406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).