(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C33H37N3O5S — CID 23953507

IUPAC(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3CC(C)C4(S3)C(C(=O)Nc3ccc5ccccc5c3)N([C@@H](CC)CO)C(=O)[C@H]24)cc1
InChIInChI=1S/C33H37N3O5S/c1-4-24(18-37)36-29(31(39)35-23-11-10-20-8-6-7-9-21(20)17-23)33-19(3)16-26(42-33)27(28(33)32(36)40)30(38)34-22-12-14-25(15-13-22)41-5-2/h6-15,17,19,24,26-29,37H,4-5,16,18H2,1-3H3,(H,34,38)(H,35,39)/t19?,24-,26-,27+,28-,29?,33?/m0/s1
InChIKeyRXLPBXNPAFWOOE-KLLSDKJXSA-N
MW587.74 g/mol
LogP4.92
Rot. Bonds9

About (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953507) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23953507
Molecular FormulaC33H37N3O5S
Molecular Weight587.74 g/mol
Exact Mass587.25
IUPAC Name(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2[C@@H]3CC(C)C4(S3)C(C(=O)Nc3ccc5ccccc5c3)N([C@@H](CC)CO)C(=O)[C@H]24)cc1
InChIInChI=1S/C33H37N3O5S/c1-4-24(18-37)36-29(31(39)35-23-11-10-20-8-6-7-9-21(20)17-23)33-19(3)16-26(42-33)27(28(33)32(36)40)30(38)34-22-12-14-25(15-13-22)41-5-2/h6-15,17,19,24,26-29,37H,4-5,16,18H2,1-3H3,(H,34,38)(H,35,39)/t19?,24-,26-,27+,28-,29?,33?/m0/s1
InChIKeyRXLPBXNPAFWOOE-KLLSDKJXSA-N
XLogP4.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898068
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926054
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784066
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897516
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981700
(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953506
(5S,6S,7R)-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953842
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812785
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925603
(5S,6S,7R)-2-N-(4-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981801
(5S,6R,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953436
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953798

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953507) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3CC(C)C4(S3)C(C(=O)Nc3ccc5ccccc5c3)N([C@@H](CC)CO)C(=O)[C@H]24)cc1.
What is the InChIKey of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RXLPBXNPAFWOOE-KLLSDKJXSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-4-24(18-37)36-29(31(39)35-23-11-10-20-8-6-7-9-21(20)17-23)33-19(3)16-26(42-33)27(28(33)32(36)40)30(38)34-22-12-14-25(15-13-22)41-5-2/h6-15,17,19,24,26-29,37H,4-5,16,18H2,1-3H3,(H,34,38)(H,35,39)/t19?,24-,26-,27+,28-,29?,33?/m0/s1.
What are the key properties of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 587.74 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).