hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C38H48N2O6 — CID 23810207

IUPAChex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(CC)O3
InChIInChI=1S/C38H48N2O6/c1-6-9-10-14-23-45-36(44)31-30-34(42)40(29(25-41)24-28-18-12-11-13-19-28)33(38(30)21-20-37(31,8-3)46-38)35(43)39(22-7-2)32-26(4)16-15-17-27(32)5/h6-7,11-13,15-19,29-31,33,41H,1-2,8-10,14,20-25H2,3-5H3/t29-,30+,31+,33?,37-,38?/m1/s1
InChIKeyMNMYYFQGANZIBP-YYCDPRFBSA-N
MW628.81 g/mol
LogP5.48
Rot. Bonds15

About hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810207) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23810207
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Namehex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(CC)O3
InChIInChI=1S/C38H48N2O6/c1-6-9-10-14-23-45-36(44)31-30-34(42)40(29(25-41)24-28-18-12-11-13-19-28)33(38(30)21-20-37(31,8-3)46-38)35(43)39(22-7-2)32-26(4)16-15-17-27(32)5/h6-7,11-13,15-19,29-31,33,41H,1-2,8-10,14,20-25H2,3-5H3/t29-,30+,31+,33?,37-,38?/m1/s1
InChIKeyMNMYYFQGANZIBP-YYCDPRFBSA-N
XLogP5.48
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

hex-5-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781528
pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781182
hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781136
pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951054
(5R,6R,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23838860
pent-4-enyl (5R,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752260
pent-4-enyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951161
hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950877
ethyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780723
prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867286
but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810303
pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752397

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810207) is hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3c(C)cccc3C)C23CC[C@@]1(CC)O3.
What is the InChIKey of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is MNMYYFQGANZIBP-YYCDPRFBSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-6-9-10-14-23-45-36(44)31-30-34(42)40(29(25-41)24-28-18-12-11-13-19-28)33(38(30)21-20-37(31,8-3)46-38)35(43)39(22-7-2)32-26(4)16-15-17-27(32)5/h6-7,11-13,15-19,29-31,33,41H,1-2,8-10,14,20-25H2,3-5H3/t29-,30+,31+,33?,37-,38?/m1/s1.
What are the key properties of hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 628.81 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).