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

C26H36ClN3O4S — CID 23953190

IUPAC(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(C)S3
InChIInChI=1S/C26H36ClN3O4S/c1-6-12-28-22(32)18-19-24(34)30(17(13-31)14(2)3)21(26(19)11-10-25(18,5)35-26)23(33)29-20-15(4)8-7-9-16(20)27/h7-9,14,17-19,21,31H,6,10-13H2,1-5H3,(H,28,32)(H,29,33)/t17-,18-,19-,21?,25+,26?/m0/s1
InChIKeyBCBJARDVFKVLCJ-UJHBLCNESA-N
MW522.11 g/mol
LogP3.61
Rot. Bonds8

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

(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953190) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23953190
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Name(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)Nc3c(C)cccc3Cl)C23CC[C@@]1(C)S3
InChIInChI=1S/C26H36ClN3O4S/c1-6-12-28-22(32)18-19-24(34)30(17(13-31)14(2)3)21(26(19)11-10-25(18,5)35-26)23(33)29-20-15(4)8-7-9-16(20)27/h7-9,14,17-19,21,31H,6,10-13H2,1-5H3,(H,28,32)(H,29,33)/t17-,18-,19-,21?,25+,26?/m0/s1
InChIKeyBCBJARDVFKVLCJ-UJHBLCNESA-N
XLogP3.61
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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,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
(5S,6S,7R)-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 23754313
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812420
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812422
(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897003
ethyl (5S,6S,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(2-hydroxyethyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978527
(5S,6S,7S)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869860
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783378
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812184
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981135
(5S,6R,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840919
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812212

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953190) is (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-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]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,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BCBJARDVFKVLCJ-UJHBLCNESA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-6-12-28-22(32)18-19-24(34)30(17(13-31)14(2)3)21(26(19)11-10-25(18,5)35-26)23(33)29-20-15(4)8-7-9-16(20)27/h7-9,14,17-19,21,31H,6,10-13H2,1-5H3,(H,28,32)(H,29,33)/t17-,18-,19-,21?,25+,26?/m0/s1.
What are the key properties of (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 522.11 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-(2-chloro-6-methylphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).