(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H33N3O4S — CID 23980997

IUPAC(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C28H33N3O4S/c1-27(2,3)30-25(34)23-28-15-14-20(36-28)21(24(33)29-18-12-8-5-9-13-18)22(28)26(35)31(23)19(16-32)17-10-6-4-7-11-17/h4-13,19-23,32H,14-16H2,1-3H3,(H,29,33)(H,30,34)/t19-,20+,21-,22+,23?,28?/m1/s1
InChIKeyWIWFVLZABZAHGQ-GWAKCENTSA-N
MW507.66 g/mol
LogP3.36
Rot. Bonds6

About (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980997) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980997
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12S3
InChIInChI=1S/C28H33N3O4S/c1-27(2,3)30-25(34)23-28-15-14-20(36-28)21(24(33)29-18-12-8-5-9-13-18)22(28)26(35)31(23)19(16-32)17-10-6-4-7-11-17/h4-13,19-23,32H,14-16H2,1-3H3,(H,29,33)(H,30,34)/t19-,20+,21-,22+,23?,28?/m1/s1
InChIKeyWIWFVLZABZAHGQ-GWAKCENTSA-N
XLogP3.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841307
(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)-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
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869276
(5S,6R,7S)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840899
(5S,6S,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925247
ethyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-(naphthalen-2-ylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838545
(5S,6S,7R)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841184
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783355
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953023
(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N-pentyl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754304
(5S,6R,7S)-2-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869120

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980997) is (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)(C)NC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@H]3CCC12S3.
What is the InChIKey of (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WIWFVLZABZAHGQ-GWAKCENTSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-27(2,3)30-25(34)23-28-15-14-20(36-28)21(24(33)29-18-12-8-5-9-13-18)22(28)26(35)31(23)19(16-32)17-10-6-4-7-11-17/h4-13,19-23,32H,14-16H2,1-3H3,(H,29,33)(H,30,34)/t19-,20+,21-,22+,23?,28?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 507.66 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).