(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C40H45N3O6 — CID 23924701

IUPAC(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@@]1(C)O3
InChIInChI=1S/C40H45N3O6/c1-5-23-41(26-29-15-11-8-12-16-29)36(45)33-34-37(46)43(31(27-44)25-28-13-9-7-10-14-28)35(40(34)22-21-39(33,3)49-40)38(47)42(24-6-2)30-17-19-32(48-4)20-18-30/h5-20,31,33-35,44H,1-2,21-27H2,3-4H3/t31-,33+,34+,35?,39-,40?/m1/s1
InChIKeyOURBNWUDKDBHQU-DIAQTTRRSA-N
MW663.82 g/mol
LogP4.80
Rot. Bonds14

About (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924701) has the molecular formula C40H45N3O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924701
Molecular FormulaC40H45N3O6
Molecular Weight663.82 g/mol
Exact Mass663.33
IUPAC Name(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@@]1(C)O3
InChIInChI=1S/C40H45N3O6/c1-5-23-41(26-29-15-11-8-12-16-29)36(45)33-34-37(46)43(31(27-44)25-28-13-9-7-10-14-28)35(40(34)22-21-39(33,3)49-40)38(47)42(24-6-2)30-17-19-32(48-4)20-18-30/h5-20,31,33-35,44H,1-2,21-27H2,3-4H3/t31-,33+,34+,35?,39-,40?/m1/s1
InChIKeyOURBNWUDKDBHQU-DIAQTTRRSA-N
XLogP4.80
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-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-benzyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840544
(5R,6R,7R)-6-N-benzyl-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924710
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896674
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811472
(5R,6S,7S)-2-N-(2-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952106
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868830
(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896690
(5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869056
ethyl (5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866647
(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982289
prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979057
ethyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922554

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924701) is (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is OURBNWUDKDBHQU-DIAQTTRRSA-N. The full InChI is InChI=1S/C40H45N3O6/c1-5-23-41(26-29-15-11-8-12-16-29)36(45)33-34-37(46)43(31(27-44)25-28-13-9-7-10-14-28)35(40(34)22-21-39(33,3)49-40)38(47)42(24-6-2)30-17-19-32(48-4)20-18-30/h5-20,31,33-35,44H,1-2,21-27H2,3-4H3/t31-,33+,34+,35?,39-,40?/m1/s1.
What are the key properties of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 663.82 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).