but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H32BrClN2O6 — CID 23924044

IUPACbut-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C27H32BrClN2O6/c1-5-7-12-36-26(35)19-20-24(33)31(16(4)14-32)23(27(20)13-17(28)22(19)37-27)25(34)30(11-6-2)21-15(3)9-8-10-18(21)29/h5-6,8-10,16-17,19-20,22-23,32H,1-2,7,11-14H2,3-4H3/t16-,17?,19+,20+,22+,23?,27?/m1/s1
InChIKeyLTJCIPWZEMSLBC-MCKSCJLOSA-N
MW595.92 g/mol
LogP3.42
Rot. Bonds10

About but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23924044) has the molecular formula C27H32BrClN2O6 and a molecular weight of 595.92 g/mol. Its IUPAC name is but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23924044
Molecular FormulaC27H32BrClN2O6
Molecular Weight595.92 g/mol
Exact Mass594.11
IUPAC Namebut-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C27H32BrClN2O6/c1-5-7-12-36-26(35)19-20-24(33)31(16(4)14-32)23(27(20)13-17(28)22(19)37-27)25(34)30(11-6-2)21-15(3)9-8-10-18(21)29/h5-6,8-10,16-17,19-20,22-23,32H,1-2,7,11-14H2,3-4H3/t16-,17?,19+,20+,22+,23?,27?/m1/s1
InChIKeyLTJCIPWZEMSLBC-MCKSCJLOSA-N
XLogP3.42
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.92
LogP ≤ 53.42
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

pent-4-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839852
pent-4-enyl (5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896018
but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951793
but-3-enyl (5R,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839859
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,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
ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756329
ethyl (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 23838574
ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843205
but-3-enyl (5R,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924075
(5R,6S,7R)-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-carboxylic acid
CID 23924040
ethyl (5R,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978655

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23924044) is but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3.
What is the InChIKey of but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is LTJCIPWZEMSLBC-MCKSCJLOSA-N. The full InChI is InChI=1S/C27H32BrClN2O6/c1-5-7-12-36-26(35)19-20-24(33)31(16(4)14-32)23(27(20)13-17(28)22(19)37-27)25(34)30(11-6-2)21-15(3)9-8-10-18(21)29/h5-6,8-10,16-17,19-20,22-23,32H,1-2,7,11-14H2,3-4H3/t16-,17?,19+,20+,22+,23?,27?/m1/s1.
What are the key properties of but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 595.92 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6S,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23924044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).