(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H35N3O4S — CID 23783440

IUPAC(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCc1ccc(C)c(NC(=O)C2N([C@H](C)CO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@@]4(C)CCC23S4)c1
InChIInChI=1S/C29H35N3O4S/c1-17-10-11-18(2)21(14-17)31-26(35)24-29-13-12-28(4,37-29)22(23(29)27(36)32(24)19(3)16-33)25(34)30-15-20-8-6-5-7-9-20/h5-11,14,19,22-24,33H,12-13,15-16H2,1-4H3,(H,30,34)(H,31,35)/t19-,22+,23+,24?,28-,29?/m1/s1
InChIKeyXNSGISAWURQSHU-XWOGLDQISA-N
MW521.68 g/mol
LogP3.42
Rot. Bonds7

About (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783440) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23783440
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCc1ccc(C)c(NC(=O)C2N([C@H](C)CO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@@]4(C)CCC23S4)c1
InChIInChI=1S/C29H35N3O4S/c1-17-10-11-18(2)21(14-17)31-26(35)24-29-13-12-28(4,37-29)22(23(29)27(36)32(24)19(3)16-33)25(34)30-15-20-8-6-5-7-9-20/h5-11,14,19,22-24,33H,12-13,15-16H2,1-4H3,(H,30,34)(H,31,35)/t19-,22+,23+,24?,28-,29?/m1/s1
InChIKeyXNSGISAWURQSHU-XWOGLDQISA-N
XLogP3.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5S,6R,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980931
(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)-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-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,7-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981013
(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
(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925214
(5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869435
(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783163
(5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-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 23897297
(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896991
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783425

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783440) is (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1ccc(C)c(NC(=O)C2N([C@H](C)CO)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@@]4(C)CCC23S4)c1.
What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is XNSGISAWURQSHU-XWOGLDQISA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-17-10-11-18(2)21(14-17)31-26(35)24-29-13-12-28(4,37-29)22(23(29)27(36)32(24)19(3)16-33)25(34)30-15-20-8-6-5-7-9-20/h5-11,14,19,22-24,33H,12-13,15-16H2,1-4H3,(H,30,34)(H,31,35)/t19-,22+,23+,24?,28-,29?/m1/s1.
What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 521.68 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).