(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C24H33N3O4S — CID 23953477

IUPAC(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CC(C)C12S3
InChIInChI=1S/C24H33N3O4S/c1-14(2)26-22(30)20-24-15(3)12-17(32-24)18(19(24)23(31)27(20)10-7-11-28)21(29)25-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-20,28H,7,10-13H2,1-3H3,(H,25,29)(H,26,30)/t15?,17-,18+,19-,20?,24?/m0/s1
InChIKeyRCQVRINVZUQYCP-HVWYRTKISA-N
MW459.61 g/mol
LogP1.55
Rot. Bonds8

About (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953477) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23953477
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CC(C)C12S3
InChIInChI=1S/C24H33N3O4S/c1-14(2)26-22(30)20-24-15(3)12-17(32-24)18(19(24)23(31)27(20)10-7-11-28)21(29)25-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-20,28H,7,10-13H2,1-3H3,(H,25,29)(H,26,30)/t15?,17-,18+,19-,20?,24?/m0/s1
InChIKeyRCQVRINVZUQYCP-HVWYRTKISA-N
XLogP1.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-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-3-(6-hydroxyhexyl)-9-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925553
(5S,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783726
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812667
(5S,6S,7R)-6-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869978
(5S,6S,7R)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953896
(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)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925524
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981316
(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,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)-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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953477) is (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CC(C)C12S3.
What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RCQVRINVZUQYCP-HVWYRTKISA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-14(2)26-22(30)20-24-15(3)12-17(32-24)18(19(24)23(31)27(20)10-7-11-28)21(29)25-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-20,28H,7,10-13H2,1-3H3,(H,25,29)(H,26,30)/t15?,17-,18+,19-,20?,24?/m0/s1.
What are the key properties of (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 459.61 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-6-N-benzyl-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).