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

C26H39BrN2O6 — CID 23951840

IUPACbut-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
SMILESC=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N(C(CC)CO)C(=O)[C@H]13
InChIInChI=1S/C26H39BrN2O6/c1-5-9-11-13-28(12-7-3)24(32)22-26-15-18(27)21(35-26)19(25(33)34-14-10-6-2)20(26)23(31)29(22)17(8-4)16-30/h6-7,17-22,30H,2-3,5,8-16H2,1,4H3/t17?,18?,19-,20+,21-,22?,26?/m1/s1
InChIKeyCVHRZOYMTIZKLQ-SQECFUAWSA-N
MW555.51 g/mol
LogP2.83
Rot. Bonds14

About 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

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 (PubChem CID 23951840) has the molecular formula C26H39BrN2O6 and a molecular weight of 555.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID23951840
Molecular FormulaC26H39BrN2O6
Molecular Weight555.51 g/mol
Exact Mass554.20
IUPAC Namebut-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
SMILESC=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N(C(CC)CO)C(=O)[C@H]13
InChIInChI=1S/C26H39BrN2O6/c1-5-9-11-13-28(12-7-3)24(32)22-26-15-18(27)21(35-26)19(25(33)34-14-10-6-2)20(26)23(31)29(22)17(8-4)16-30/h6-7,17-22,30H,2-3,5,8-16H2,1,4H3/t17?,18?,19-,20+,21-,22?,26?/m1/s1
InChIKeyCVHRZOYMTIZKLQ-SQECFUAWSA-N
XLogP2.83
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 52.83
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,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23868056
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
but-3-enyl (5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-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 23782170
but-3-enyl (5R,6R,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839833
pent-4-enyl (5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811159
pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839908
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
pent-4-enyl (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753031
but-3-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753079
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7R)-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 23785917
ethyl (5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838596
pent-4-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCCC)N(C(CC)CO)C(=O)[C@H]13.
What is the InChIKey of 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?
The InChIKey is CVHRZOYMTIZKLQ-SQECFUAWSA-N. The full InChI is InChI=1S/C26H39BrN2O6/c1-5-9-11-13-28(12-7-3)24(32)22-26-15-18(27)21(35-26)19(25(33)34-14-10-6-2)20(26)23(31)29(22)17(8-4)16-30/h6-7,17-22,30H,2-3,5,8-16H2,1,4H3/t17?,18?,19-,20+,21-,22?,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.51 g/mol, XLogP of 2.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23951840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).