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

C35H41BrN2O6 — CID 23896052

IUPACpent-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
SMILESC=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C35H41BrN2O6/c1-5-7-11-17-43-34(42)28-29-32(40)38(25(21-39)19-24-12-9-8-10-13-24)31(35(29)20-26(36)30(28)44-35)33(41)37(16-6-2)27-18-22(3)14-15-23(27)4/h5-6,8-10,12-15,18,25-26,28-31,39H,1-2,7,11,16-17,19-21H2,3-4H3/t25-,26?,28+,29+,30+,31?,35?/m1/s1
InChIKeyQKJKCZGKDTZOFY-CUGWXZCUSA-N
MW665.63 g/mol
LogP4.68
Rot. Bonds13

About 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

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 (PubChem CID 23896052) has the molecular formula C35H41BrN2O6 and a molecular weight of 665.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepent-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
PubChem CID23896052
Molecular FormulaC35H41BrN2O6
Molecular Weight665.63 g/mol
Exact Mass664.21
IUPAC Namepent-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
SMILESC=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C35H41BrN2O6/c1-5-7-11-17-43-34(42)28-29-32(40)38(25(21-39)19-24-12-9-8-10-13-24)31(35(29)20-26(36)30(28)44-35)33(41)37(16-6-2)27-18-22(3)14-15-23(27)4/h5-6,8-10,12-15,18,25-26,28-31,39H,1-2,7,11,16-17,19-21H2,3-4H3/t25-,26?,28+,29+,30+,31?,35?/m1/s1
InChIKeyQKJKCZGKDTZOFY-CUGWXZCUSA-N
XLogP4.68
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.63
LogP ≤ 54.68
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

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
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
pent-4-enyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-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 23979880
hex-5-enyl (5R,6S,7S)-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 23951052
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
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
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-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 23870471
pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951849
but-3-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-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 23978870
hex-5-enyl (5R,6S,7R)-2-[benzotriazol-1-ylmethyl(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-carboxylate
CID 23979941
hex-5-enyl (5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782108
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(Br)[C@@H]1O3.
What is the InChIKey of 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?
The InChIKey is QKJKCZGKDTZOFY-CUGWXZCUSA-N. The full InChI is InChI=1S/C35H41BrN2O6/c1-5-7-11-17-43-34(42)28-29-32(40)38(25(21-39)19-24-12-9-8-10-13-24)31(35(29)20-26(36)30(28)44-35)33(41)37(16-6-2)27-18-22(3)14-15-23(27)4/h5-6,8-10,12-15,18,25-26,28-31,39H,1-2,7,11,16-17,19-21H2,3-4H3/t25-,26?,28+,29+,30+,31?,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 665.63 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23896052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).