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

C29H45BrN2O6 — CID 23782170

IUPACbut-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
SMILESC=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](CC)CO)C(=O)[C@H]13
InChIInChI=1S/C29H45BrN2O6/c1-9-12-14-37-26(36)20-21-24(34)32(18(11-3)16-33)23(29(21)15-19(30)22(20)38-29)25(35)31(13-10-2)28(7,8)17-27(4,5)6/h9-10,18-23,33H,1-2,11-17H2,3-8H3/t18-,19?,20+,21-,22+,23?,29?/m0/s1
InChIKeyANOIXUDIQBXFCX-XIAAFXMYSA-N
MW597.59 g/mol
LogP3.85
Rot. Bonds12

About 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

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 (PubChem CID 23782170) has the molecular formula C29H45BrN2O6 and a molecular weight of 597.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebut-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
PubChem CID23782170
Molecular FormulaC29H45BrN2O6
Molecular Weight597.59 g/mol
Exact Mass596.25
IUPAC Namebut-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
SMILESC=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](CC)CO)C(=O)[C@H]13
InChIInChI=1S/C29H45BrN2O6/c1-9-12-14-37-26(36)20-21-24(34)32(18(11-3)16-33)23(29(21)15-19(30)22(20)38-29)25(35)31(13-10-2)28(7,8)17-27(4,5)6/h9-10,18-23,33H,1-2,11-17H2,3-8H3/t18-,19?,20+,21-,22+,23?,29?/m0/s1
InChIKeyANOIXUDIQBXFCX-XIAAFXMYSA-N
XLogP3.85
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 53.85
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,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23782238
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-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 (1S,2S,5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-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 23843170
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
ethyl (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23922814
[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-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 23899607
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
hex-5-enyl (5R,6S,7S)-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 25082178
hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-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 23753072
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

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-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)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-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23782170) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N([C@@H](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-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ANOIXUDIQBXFCX-XIAAFXMYSA-N. The full InChI is InChI=1S/C29H45BrN2O6/c1-9-12-14-37-26(36)20-21-24(34)32(18(11-3)16-33)23(29(21)15-19(30)22(20)38-29)25(35)31(13-10-2)28(7,8)17-27(4,5)6/h9-10,18-23,33H,1-2,11-17H2,3-8H3/t18-,19?,20+,21-,22+,23?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.59 g/mol, XLogP of 3.85, 12 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-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23782170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).