ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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

C27H44N2O5S — CID 23751681

IUPACethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H44N2O5S/c1-9-14-29(25(6,7)17-24(3,4)5)22(32)20-27-13-12-26(8,35-27)19(23(33)34-10-2)18(27)21(31)28(20)15-11-16-30/h9,18-20,30H,1,10-17H2,2-8H3/t18-,19+,20?,26-,27?/m0/s1
InChIKeyUGAQTLZVELVMCS-UXKXBWOISA-N
MW508.73 g/mol
LogP3.64
Rot. Bonds10

About ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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

ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 23751681) has the molecular formula C27H44N2O5S and a molecular weight of 508.73 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 Nameethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 CID23751681
Molecular FormulaC27H44N2O5S
Molecular Weight508.73 g/mol
Exact Mass508.30
IUPAC Nameethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)(C)CC(C)(C)C
InChIInChI=1S/C27H44N2O5S/c1-9-14-29(25(6,7)17-24(3,4)5)22(32)20-27-13-12-26(8,35-27)19(23(33)34-10-2)18(27)21(31)28(20)15-11-16-30/h9,18-20,30H,1,10-17H2,2-8H3/t18-,19+,20?,26-,27?/m0/s1
InChIKeyUGAQTLZVELVMCS-UXKXBWOISA-N
XLogP3.64
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 23751681) is ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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=CCN(C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3)C(C)(C)CC(C)(C)C.
What is the InChIKey of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 UGAQTLZVELVMCS-UXKXBWOISA-N. The full InChI is InChI=1S/C27H44N2O5S/c1-9-14-29(25(6,7)17-24(3,4)5)22(32)20-27-13-12-26(8,35-27)19(23(33)34-10-2)18(27)21(31)28(20)15-11-16-30/h9,18-20,30H,1,10-17H2,2-8H3/t18-,19+,20?,26-,27?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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?
ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 508.73 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-7-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 23751681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).