(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H32ClN3O4S — CID 23897065

IUPAC(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@]1(C)S3
InChIInChI=1S/C24H32ClN3O4S/c1-12(2)15(11-29)28-19(21(31)27-18-13(3)7-6-8-14(18)25)24-10-9-23(4,33-24)16(20(30)26-5)17(24)22(28)32/h6-8,12,15-17,19,29H,9-11H2,1-5H3,(H,26,30)(H,27,31)/t15-,16+,17-,19?,23-,24?/m0/s1
InChIKeyBRUKNPRDKVKCMR-YGCZZNIGSA-N
MW494.06 g/mol
LogP2.83
Rot. Bonds6

About (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897065) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23897065
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@]1(C)S3
InChIInChI=1S/C24H32ClN3O4S/c1-12(2)15(11-29)28-19(21(31)27-18-13(3)7-6-8-14(18)25)24-10-9-23(4,33-24)16(20(30)26-5)17(24)22(28)32/h6-8,12,15-17,19,29H,9-11H2,1-5H3,(H,26,30)(H,27,31)/t15-,16+,17-,19?,23-,24?/m0/s1
InChIKeyBRUKNPRDKVKCMR-YGCZZNIGSA-N
XLogP2.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897065) is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BRUKNPRDKVKCMR-YGCZZNIGSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-12(2)15(11-29)28-19(21(31)27-18-13(3)7-6-8-14(18)25)24-10-9-23(4,33-24)16(20(30)26-5)17(24)22(28)32/h6-8,12,15-17,19,29H,9-11H2,1-5H3,(H,26,30)(H,27,31)/t15-,16+,17-,19?,23-,24?/m0/s1.
What are the key properties of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 494.06 g/mol, XLogP of 2.83, 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-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).