but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H48N2O5S — CID 23951718

IUPACbut-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C30H48N2O5S/c1-10-13-15-37-27(36)22-21-16-19(4)30(38-21)23(22)25(34)32(20(12-3)17-33)24(30)26(35)31(14-11-2)29(8,9)18-28(5,6)7/h10-11,19-24,33H,1-2,12-18H2,3-9H3/t19?,20?,21-,22+,23+,24?,30?/m1/s1
InChIKeyIQZJAIZORWTHEY-HUIFFQJESA-N
MW548.79 g/mol
LogP4.44
Rot. Bonds12

About but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951718) has the molecular formula C30H48N2O5S and a molecular weight of 548.79 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23951718
Molecular FormulaC30H48N2O5S
Molecular Weight548.79 g/mol
Exact Mass548.33
IUPAC Namebut-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C30H48N2O5S/c1-10-13-15-37-27(36)22-21-16-19(4)30(38-21)23(22)25(34)32(20(12-3)17-33)24(30)26(35)31(14-11-2)29(8,9)18-28(5,6)7/h10-11,19-24,33H,1-2,12-18H2,3-9H3/t19?,20?,21-,22+,23+,24?,30?/m1/s1
InChIKeyIQZJAIZORWTHEY-HUIFFQJESA-N
XLogP4.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.79
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895871
but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25087423
but-3-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089313
pent-4-enyl (5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075366
pent-4-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090116
pent-4-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091142
hex-5-enyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25086015
hex-5-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088721
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075228
(5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841875
prop-2-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088116
ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25083711

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951718) is but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23S[C@@H]1CC3C.
What is the InChIKey of but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is IQZJAIZORWTHEY-HUIFFQJESA-N. The full InChI is InChI=1S/C30H48N2O5S/c1-10-13-15-37-27(36)22-21-16-19(4)30(38-21)23(22)25(34)32(20(12-3)17-33)24(30)26(35)31(14-11-2)29(8,9)18-28(5,6)7/h10-11,19-24,33H,1-2,12-18H2,3-9H3/t19?,20?,21-,22+,23+,24?,30?/m1/s1.
What are the key properties of but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 548.79 g/mol, XLogP of 4.44, 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,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).