prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H39BrN2O6 — CID 23979878

IUPACprop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C30H39BrN2O6/c1-4-7-11-15-32(14-5-2)28(36)26-30-18-22(31)25(39-30)23(29(37)38-16-6-3)24(30)27(35)33(26)21(19-34)17-20-12-9-8-10-13-20/h5-6,8-10,12-13,21-26,34H,2-4,7,11,14-19H2,1H3/t21-,22?,23-,24+,25-,26?,30?/m1/s1
InChIKeyBNKKNQBUARTDAC-PSOABZEYSA-N
MW603.55 g/mol
LogP3.27
Rot. Bonds14

About prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979878) has the molecular formula C30H39BrN2O6 and a molecular weight of 603.55 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23979878
Molecular FormulaC30H39BrN2O6
Molecular Weight603.55 g/mol
Exact Mass602.20
IUPAC Nameprop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C30H39BrN2O6/c1-4-7-11-15-32(14-5-2)28(36)26-30-18-22(31)25(39-30)23(29(37)38-16-6-3)24(30)27(35)33(26)21(19-34)17-20-12-9-8-10-13-20/h5-6,8-10,12-13,21-26,34H,2-4,7,11,14-19H2,1H3/t21-,22?,23-,24+,25-,26?,30?/m1/s1
InChIKeyBNKKNQBUARTDAC-PSOABZEYSA-N
XLogP3.27
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23784465
(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926131
but-3-enyl (5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951840
ethyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751809
[(1S,2S)-3-methoxy-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843355
but-3-enyl (5R,6S,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782234
(1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23843349
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871238
ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756290
pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839867
but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782126
pent-4-enyl (5R,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896052

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979878) is prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.
What is the InChIKey of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is BNKKNQBUARTDAC-PSOABZEYSA-N. The full InChI is InChI=1S/C30H39BrN2O6/c1-4-7-11-15-32(14-5-2)28(36)26-30-18-22(31)25(39-30)23(29(37)38-16-6-3)24(30)27(35)33(26)21(19-34)17-20-12-9-8-10-13-20/h5-6,8-10,12-13,21-26,34H,2-4,7,11,14-19H2,1H3/t21-,22?,23-,24+,25-,26?,30?/m1/s1.
What are the key properties of prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 3.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).