(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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

C29H42N4O5S — CID 23813150

IUPAC(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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
SMILESCC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)NCCN1CCOCC1
InChIInChI=1S/C29H42N4O5S/c1-18(2)15-21(17-34)33-25(27(36)30-9-10-32-11-13-38-14-12-32)29-19(3)16-22(39-29)23(24(29)28(33)37)26(35)31-20-7-5-4-6-8-20/h4-8,18-19,21-25,34H,9-17H2,1-3H3,(H,30,36)(H,31,35)/t19?,21-,22-,23+,24+,25?,29?/m1/s1
InChIKeyXUUPMBLJKNBPDD-SRJZVTMJSA-N
MW558.75 g/mol
LogP1.82
Rot. Bonds10

About (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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

(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 (PubChem CID 23813150) has the molecular formula C29H42N4O5S and a molecular weight of 558.75 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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.

Molecular Properties

Compound Name(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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
PubChem CID23813150
Molecular FormulaC29H42N4O5S
Molecular Weight558.75 g/mol
Exact Mass558.29
IUPAC Name(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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
SMILESCC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)NCCN1CCOCC1
InChIInChI=1S/C29H42N4O5S/c1-18(2)15-21(17-34)33-25(27(36)30-9-10-32-11-13-38-14-12-32)29-19(3)16-22(39-29)23(24(29)28(33)37)26(35)31-20-7-5-4-6-8-20/h4-8,18-19,21-25,34H,9-17H2,1-3H3,(H,30,36)(H,31,35)/t19?,21-,22-,23+,24+,25?,29?/m1/s1
InChIKeyXUUPMBLJKNBPDD-SRJZVTMJSA-N
XLogP1.82
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.75
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 with MolForge

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Related Compounds

(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-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 23897629
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841814
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953798
(5S,6R,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953506
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841828
(5S,6R,7S)-6-N-benzyl-3-(5-hydroxypentyl)-9-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981363
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953393
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926054
(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23869871
(5S,6S,7R)-2-N-butyl-3-(4-hydroxybutyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754899
(5S,6R,7S)-2-N-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953447
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925537

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
The IUPAC name of (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 23813150) is (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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.
What is the SMILES notation for (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
The canonical SMILES for (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 is CC(C)C[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@H]3CC(C)C2(S3)C1C(=O)NCCN1CCOCC1.
What is the InChIKey of (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
The InChIKey is XUUPMBLJKNBPDD-SRJZVTMJSA-N. The full InChI is InChI=1S/C29H42N4O5S/c1-18(2)15-21(17-34)33-25(27(36)30-9-10-32-11-13-38-14-12-32)29-19(3)16-22(39-29)23(24(29)28(33)37)26(35)31-20-7-5-4-6-8-20/h4-8,18-19,21-25,34H,9-17H2,1-3H3,(H,30,36)(H,31,35)/t19?,21-,22-,23+,24+,25?,29?/m1/s1.
What are the key properties of (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
(5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 has a molecular weight of 558.75 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 is sourced from PubChem (CID 23813150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).