but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H34BrClN2O5S — CID 23979687

IUPACbut-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C28H34BrClN2O5S/c1-4-6-15-37-27(36)20-21-25(34)32(13-7-8-14-33)24(28(21)16-18(29)23(20)38-28)26(35)31(12-5-2)22-17(3)10-9-11-19(22)30/h4-5,9-11,18,20-21,23-24,33H,1-2,6-8,12-16H2,3H3/t18?,20-,21+,23-,24?,28?/m1/s1
InChIKeyIEXXDOQWZTXCKV-TWPOQBFYSA-N
MW626.01 g/mol
LogP4.52
Rot. Bonds12

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

but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979687) has the molecular formula C28H34BrClN2O5S and a molecular weight of 626.01 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23979687
Molecular FormulaC28H34BrClN2O5S
Molecular Weight626.01 g/mol
Exact Mass624.11
IUPAC Namebut-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C28H34BrClN2O5S/c1-4-6-15-37-27(36)20-21-25(34)32(13-7-8-14-33)24(28(21)16-18(29)23(20)38-28)26(35)31(12-5-2)22-17(3)10-9-11-19(22)30/h4-5,9-11,18,20-21,23-24,33H,1-2,6-8,12-16H2,3H3/t18?,20-,21+,23-,24?,28?/m1/s1
InChIKeyIEXXDOQWZTXCKV-TWPOQBFYSA-N
XLogP4.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.01
LogP ≤ 54.52
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 (5S,6R,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979543
pent-4-enyl (5S,6R,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923691
ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978713
prop-2-enyl (5S,6R,7R)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752762
but-3-enyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839388
ethyl (5S,6S,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781021
but-3-enyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951621
but-3-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923700
but-3-enyl (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810949
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
hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867744
pent-4-enyl (5S,6R,7S)-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867804

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979687) is but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is IEXXDOQWZTXCKV-TWPOQBFYSA-N. The full InChI is InChI=1S/C28H34BrClN2O5S/c1-4-6-15-37-27(36)20-21-25(34)32(13-7-8-14-33)24(28(21)16-18(29)23(20)38-28)26(35)31(12-5-2)22-17(3)10-9-11-19(22)30/h4-5,9-11,18,20-21,23-24,33H,1-2,6-8,12-16H2,3H3/t18?,20-,21+,23-,24?,28?/m1/s1.
What are the key properties of but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 626.01 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5S,6S,7S)-8-bromo-2-[(2-chloro-6-methylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).