(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

C28H41N3O4S — CID 23812422

IUPAC(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)S3
InChIInChI=1S/C28H41N3O4S/c1-7-13-29-24(33)21-22-26(35)31(20(15-32)17(4)8-2)23(28(22)12-11-27(21,6)36-28)25(34)30-19-14-16(3)9-10-18(19)5/h9-10,14,17,20-23,32H,7-8,11-13,15H2,1-6H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-,23?,27+,28?/m0/s1
InChIKeyODBGIHAKNAKZTR-CMSUXIJWSA-N
MW515.72 g/mol
LogP3.66
Rot. Bonds9

About (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

(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 (PubChem CID 23812422) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23812422
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name(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
SMILESCCCNC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)S3
InChIInChI=1S/C28H41N3O4S/c1-7-13-29-24(33)21-22-26(35)31(20(15-32)17(4)8-2)23(28(22)12-11-27(21,6)36-28)25(34)30-19-14-16(3)9-10-18(19)5/h9-10,14,17,20-23,32H,7-8,11-13,15H2,1-6H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-,23?,27+,28?/m0/s1
InChIKeyODBGIHAKNAKZTR-CMSUXIJWSA-N
XLogP3.66
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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,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,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
(5S,6R,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-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 23869741
(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
(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
(5R,6S,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870229
(5S,6R,7S)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896970
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953115
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755470
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCNC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)Nc3cc(C)ccc3C)C23CC[C@@]1(C)S3.
What is the InChIKey of (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?
The InChIKey is ODBGIHAKNAKZTR-CMSUXIJWSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-13-29-24(33)21-22-26(35)31(20(15-32)17(4)8-2)23(28(22)12-11-27(21,6)36-28)25(34)30-19-14-16(3)9-10-18(19)5/h9-10,14,17,20-23,32H,7-8,11-13,15H2,1-6H3,(H,29,33)(H,30,34)/t17-,20-,21-,22-,23?,27+,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 515.72 g/mol, XLogP of 3.66, 9 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-(2,5-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 is sourced from PubChem (CID 23812422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).