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

C26H41N3O6S — CID 23751684

IUPACethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
InChIInChI=1S/C26H41N3O6S/c1-5-10-28(12-11-27-13-15-34-16-14-27)23(32)21-26-9-8-25(4,36-26)20(24(33)35-7-3)19(26)22(31)29(21)18(6-2)17-30/h5,18-21,30H,1,6-17H2,2-4H3/t18?,19-,20+,21?,25-,26?/m0/s1
InChIKeyYETKVLKCPRVNQG-YYHBEWKSSA-N
MW523.70 g/mol
LogP1.15
Rot. Bonds11

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

ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23751684) has the molecular formula C26H41N3O6S and a molecular weight of 523.70 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23751684
Molecular FormulaC26H41N3O6S
Molecular Weight523.70 g/mol
Exact Mass523.27
IUPAC Nameethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3
InChIInChI=1S/C26H41N3O6S/c1-5-10-28(12-11-27-13-15-34-16-14-27)23(32)21-26-9-8-25(4,36-26)20(24(33)35-7-3)19(26)22(31)29(21)18(6-2)17-30/h5,18-21,30H,1,6-17H2,2-4H3/t18?,19-,20+,21?,25-,26?/m0/s1
InChIKeyYETKVLKCPRVNQG-YYHBEWKSSA-N
XLogP1.15
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23751684) is ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(C)CCC12S3.
What is the InChIKey of ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is YETKVLKCPRVNQG-YYHBEWKSSA-N. The full InChI is InChI=1S/C26H41N3O6S/c1-5-10-28(12-11-27-13-15-34-16-14-27)23(32)21-26-9-8-25(4,36-26)20(24(33)35-7-3)19(26)22(31)29(21)18(6-2)17-30/h5,18-21,30H,1,6-17H2,2-4H3/t18?,19-,20+,21?,25-,26?/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 523.70 g/mol, XLogP of 1.15, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23751684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).