(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H34ClN3O4S — CID 23981350

IUPAC(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)Nc2ccc(Cl)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C29H34ClN3O4S/c1-3-13-31-26(35)23-22-14-17(2)29(38-22)24(23)28(37)33(21(16-34)15-18-7-5-4-6-8-18)25(29)27(36)32-20-11-9-19(30)10-12-20/h4-12,17,21-25,34H,3,13-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,21-,22+,23-,24+,25?,29?/m1/s1
InChIKeyGGRUYTATELEHNI-FZEKBASUSA-N
MW556.13 g/mol
LogP3.75
Rot. Bonds9

About (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981350) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981350
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)Nc2ccc(Cl)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C29H34ClN3O4S/c1-3-13-31-26(35)23-22-14-17(2)29(38-22)24(23)28(37)33(21(16-34)15-18-7-5-4-6-8-18)25(29)27(36)32-20-11-9-19(30)10-12-20/h4-12,17,21-25,34H,3,13-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,21-,22+,23-,24+,25?,29?/m1/s1
InChIKeyGGRUYTATELEHNI-FZEKBASUSA-N
XLogP3.75
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-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-(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-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869643
(5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953825
(5S,6R,7S)-2-N,6-N-dibenzyl-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 23925524
ethyl (5S,6S,7R)-2-(butylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922886
(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-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 23897556
(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-(2,5-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,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897979
(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,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841390
(5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953830

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981350) is (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)Nc2ccc(Cl)cc2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is GGRUYTATELEHNI-FZEKBASUSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-3-13-31-26(35)23-22-14-17(2)29(38-22)24(23)28(37)33(21(16-34)15-18-7-5-4-6-8-18)25(29)27(36)32-20-11-9-19(30)10-12-20/h4-12,17,21-25,34H,3,13-16H2,1-2H3,(H,31,35)(H,32,36)/t17?,21-,22+,23-,24+,25?,29?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 556.13 g/mol, XLogP of 3.75, 9 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-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).