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

C26H44N4O5S — CID 23812170

IUPAC(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)CC(C)C)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(C)S3
InChIInChI=1S/C26H44N4O5S/c1-5-8-27-22(32)19-20-24(34)30(18(16-31)15-17(2)3)21(26(20)7-6-25(19,4)36-26)23(33)28-9-10-29-11-13-35-14-12-29/h17-21,31H,5-16H2,1-4H3,(H,27,32)(H,28,33)/t18-,19-,20+,21?,25+,26?/m1/s1
InChIKeyLPTOGPQDQAAIIF-GUHDJAFRSA-N
MW524.73 g/mol
LogP0.85
Rot. Bonds11

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

(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812170) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812170
Molecular FormulaC26H44N4O5S
Molecular Weight524.73 g/mol
Exact Mass524.30
IUPAC Name(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)CC(C)C)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(C)S3
InChIInChI=1S/C26H44N4O5S/c1-5-8-27-22(32)19-20-24(34)30(18(16-31)15-17(2)3)21(26(20)7-6-25(19,4)36-26)23(33)28-9-10-29-11-13-35-14-12-29/h17-21,31H,5-16H2,1-4H3,(H,27,32)(H,28,33)/t18-,19-,20+,21?,25+,26?/m1/s1
InChIKeyLPTOGPQDQAAIIF-GUHDJAFRSA-N
XLogP0.85
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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

ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809896
(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)-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
(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
ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866734
(5S,6S,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-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 23869407
(5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091696
(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
(5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753713
(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)-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,6S,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925397

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812170) is (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-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)CC(C)C)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is LPTOGPQDQAAIIF-GUHDJAFRSA-N. The full InChI is InChI=1S/C26H44N4O5S/c1-5-8-27-22(32)19-20-24(34)30(18(16-31)15-17(2)3)21(26(20)7-6-25(19,4)36-26)23(33)28-9-10-29-11-13-35-14-12-29/h17-21,31H,5-16H2,1-4H3,(H,27,32)(H,28,33)/t18-,19-,20+,21?,25+,26?/m1/s1.
What are the key properties of (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 524.73 g/mol, XLogP of 0.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).