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

C29H45BrN2O5S — CID 23781829

IUPAChex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)CCCC)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C29H45BrN2O5S/c1-6-9-11-12-15-37-28(36)22-23-26(34)32(20(18-33)16-19(4)5)25(29(23)17-21(30)24(22)38-29)27(35)31(13-8-3)14-10-7-2/h6,8,19-25,33H,1,3,7,9-18H2,2,4-5H3/t20?,21?,22-,23-,24-,25?,29?/m0/s1
InChIKeyNCOYVPQKGONYDL-HDIIMTIVSA-N
MW613.66 g/mol
LogP4.57
Rot. Bonds16

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

hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781829) has the molecular formula C29H45BrN2O5S and a molecular weight of 613.66 g/mol. Its IUPAC name is hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23781829
Molecular FormulaC29H45BrN2O5S
Molecular Weight613.66 g/mol
Exact Mass612.22
IUPAC Namehex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)CCCC)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C29H45BrN2O5S/c1-6-9-11-12-15-37-28(36)22-23-26(34)32(20(18-33)16-19(4)5)25(29(23)17-21(30)24(22)38-29)27(35)31(13-8-3)14-10-7-2/h6,8,19-25,33H,1,3,7,9-18H2,2,4-5H3/t20?,21?,22-,23-,24-,25?,29?/m0/s1
InChIKeyNCOYVPQKGONYDL-HDIIMTIVSA-N
XLogP4.57
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.66
LogP ≤ 54.57
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

prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810798
pent-4-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923800
(5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812854
hex-5-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075155
hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923713
pent-4-enyl (5S,6S,7S)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781934
hex-5-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752766
but-3-enyl (5S,6S,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810898
hex-5-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923795
pent-4-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781948
prop-2-enyl (5S,6S,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810911
hex-5-enyl (5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923714

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781829) is hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(C(CO)CC(C)C)C(C(=O)N(CC=C)CCCC)C23CC(Br)[C@@H]1S3.
What is the InChIKey of hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is NCOYVPQKGONYDL-HDIIMTIVSA-N. The full InChI is InChI=1S/C29H45BrN2O5S/c1-6-9-11-12-15-37-28(36)22-23-26(34)32(20(18-33)16-19(4)5)25(29(23)17-21(30)24(22)38-29)27(35)31(13-8-3)14-10-7-2/h6,8,19-25,33H,1,3,7,9-18H2,2,4-5H3/t20?,21?,22-,23-,24-,25?,29?/m0/s1.
What are the key properties of hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 613.66 g/mol, XLogP of 4.57, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).