(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H39N3O4S — CID 25075456

IUPAC(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3CCC2(S3)C1C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H39N3O4S/c1-8-13(11-27)26-17(19(29)25-22(5,6)12-21(2,3)4)23-10-9-14(31-23)15(18(28)24-7)16(23)20(26)30/h13-17,27H,8-12H2,1-7H3,(H,24,28)(H,25,29)/t13-,14-,15+,16-,17?,23?/m0/s1
InChIKeyRSAPKPUMPIQZSN-KQQFAKRXSA-N
MW453.65 g/mol
LogP1.93
Rot. Bonds7

About (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25075456) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25075456
Molecular FormulaC23H39N3O4S
Molecular Weight453.65 g/mol
Exact Mass453.27
IUPAC Name(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3CCC2(S3)C1C(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C23H39N3O4S/c1-8-13(11-27)26-17(19(29)25-22(5,6)12-21(2,3)4)23-10-9-14(31-23)15(18(28)24-7)16(23)20(26)30/h13-17,27H,8-12H2,1-7H3,(H,24,28)(H,25,29)/t13-,14-,15+,16-,17?,23?/m0/s1
InChIKeyRSAPKPUMPIQZSN-KQQFAKRXSA-N
XLogP1.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089708
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754185
(5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925460
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25079513
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076686
(5S,6S,7R)-6-N-benzyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981272
ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076143
ethyl (5S,6R,7S)-2-(butylcarbamoyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075209
(5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812957
(5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092651
(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091234
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897202

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25075456) is (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3CCC2(S3)C1C(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RSAPKPUMPIQZSN-KQQFAKRXSA-N. The full InChI is InChI=1S/C23H39N3O4S/c1-8-13(11-27)26-17(19(29)25-22(5,6)12-21(2,3)4)23-10-9-14(31-23)15(18(28)24-7)16(23)20(26)30/h13-17,27H,8-12H2,1-7H3,(H,24,28)(H,25,29)/t13-,14-,15+,16-,17?,23?/m0/s1.
What are the key properties of (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 453.65 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25075456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).