(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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

C31H38ClN3O5 — CID 23924267

IUPAC(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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
SMILESCC[C@@]12CCC3(O1)C(C(=O)Nc1ccccc1Cl)N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
InChIInChI=1S/C31H38ClN3O5/c1-4-30-14-15-31(40-30)25(24(30)27(37)33-17-20-10-6-5-7-11-20)29(39)35(21(18-36)16-19(2)3)26(31)28(38)34-23-13-9-8-12-22(23)32/h5-13,19,21,24-26,36H,4,14-18H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,25+,26?,30+,31?/m1/s1
InChIKeyQGOXHCISOCKZSQ-GLALFABXSA-N
MW568.11 g/mol
LogP4.16
Rot. Bonds10

About (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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

(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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 (PubChem CID 23924267) has the molecular formula C31H38ClN3O5 and a molecular weight of 568.11 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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.

Molecular Properties

Compound Name(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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
PubChem CID23924267
Molecular FormulaC31H38ClN3O5
Molecular Weight568.11 g/mol
Exact Mass567.25
IUPAC Name(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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
SMILESCC[C@@]12CCC3(O1)C(C(=O)Nc1ccccc1Cl)N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1
InChIInChI=1S/C31H38ClN3O5/c1-4-30-14-15-31(40-30)25(24(30)27(37)33-17-20-10-6-5-7-11-20)29(39)35(21(18-36)16-19(2)3)26(31)28(38)34-23-13-9-8-12-22(23)32/h5-13,19,21,24-26,36H,4,14-18H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,25+,26?,30+,31?/m1/s1
InChIKeyQGOXHCISOCKZSQ-GLALFABXSA-N
XLogP4.16
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.11
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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 with MolForge

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Related Compounds

(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
(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,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-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 23753717
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896646
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868787
(5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782461
(5R,6R,7R)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896601
(5R,6R,7R)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811801
(5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782412
(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)-6-N-benzyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896520
ethyl (5R,6S,7S)-2-[(2-chlorophenyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978411

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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?
The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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 23924267) is (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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.
What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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?
The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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 is CC[C@@]12CCC3(O1)C(C(=O)Nc1ccccc1Cl)N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@@H]2C(=O)NCc1ccccc1.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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?
The InChIKey is QGOXHCISOCKZSQ-GLALFABXSA-N. The full InChI is InChI=1S/C31H38ClN3O5/c1-4-30-14-15-31(40-30)25(24(30)27(37)33-17-20-10-6-5-7-11-20)29(39)35(21(18-36)16-19(2)3)26(31)28(38)34-23-13-9-8-12-22(23)32/h5-13,19,21,24-26,36H,4,14-18H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,25+,26?,30+,31?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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?
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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 has a molecular weight of 568.11 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-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 is sourced from PubChem (CID 23924267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).