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

C23H31N3O5 — CID 23753586

IUPAC(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)Nc3ccccc3)[C@@H]3CCC2(O3)C1C(=O)NC(C)C
InChIInChI=1S/C23H31N3O5/c1-4-15(12-27)26-19(21(29)24-13(2)3)23-11-10-16(31-23)17(18(23)22(26)30)20(28)25-14-8-6-5-7-9-14/h5-9,13,15-19,27H,4,10-12H2,1-3H3,(H,24,29)(H,25,28)/t15-,16-,17+,18-,19?,23?/m0/s1
InChIKeyIXZMEEBUPAWMBC-VWTVRBPUSA-N
MW429.52 g/mol
LogP1.30
Rot. Bonds7

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

(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753586) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753586
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)Nc3ccccc3)[C@@H]3CCC2(O3)C1C(=O)NC(C)C
InChIInChI=1S/C23H31N3O5/c1-4-15(12-27)26-19(21(29)24-13(2)3)23-11-10-16(31-23)17(18(23)22(26)30)20(28)25-14-8-6-5-7-9-14/h5-9,13,15-19,27H,4,10-12H2,1-3H3,(H,24,29)(H,25,28)/t15-,16-,17+,18-,19?,23?/m0/s1
InChIKeyIXZMEEBUPAWMBC-VWTVRBPUSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783105
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753371
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812033
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090171
(5R,6R,7R)-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952754
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092616
ethyl (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871317
(5R,6S,7S)-2-N-(2,6-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782686
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980480
(5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840652
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980126
(5R,6S,7S)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782447

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753586) is (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-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)Nc3ccccc3)[C@@H]3CCC2(O3)C1C(=O)NC(C)C.
What is the InChIKey of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is IXZMEEBUPAWMBC-VWTVRBPUSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-15(12-27)26-19(21(29)24-13(2)3)23-11-10-16(31-23)17(18(23)22(26)30)20(28)25-14-8-6-5-7-9-14/h5-9,13,15-19,27H,4,10-12H2,1-3H3,(H,24,29)(H,25,28)/t15-,16-,17+,18-,19?,23?/m0/s1.
What are the key properties of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 429.52 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).