(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C19H31N3O4S — CID 25092704

IUPAC(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C19H31N3O4S/c1-9-7-11-12(15(24)20-6)13-17(26)22(10(2)8-23)14(19(9,13)27-11)16(25)21-18(3,4)5/h9-14,23H,7-8H2,1-6H3,(H,20,24)(H,21,25)/t9?,10-,11-,12+,13+,14?,19?/m1/s1
InChIKeyMUKDLWNSJKHXRD-LWIDTNBYSA-N
MW397.54 g/mol
LogP0.37
Rot. Bonds4

About (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25092704) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25092704
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C19H31N3O4S/c1-9-7-11-12(15(24)20-6)13-17(26)22(10(2)8-23)14(19(9,13)27-11)16(25)21-18(3,4)5/h9-14,23H,7-8H2,1-6H3,(H,20,24)(H,21,25)/t9?,10-,11-,12+,13+,14?,19?/m1/s1
InChIKeyMUKDLWNSJKHXRD-LWIDTNBYSA-N
XLogP0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-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)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075479
(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,6S,7R)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25088841
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897979
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953790
ethyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-9-methyl-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082103
(5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083494
(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)-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083473
(5S,6R,7S)-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841390
(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080659
(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092710

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092704) is (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)NC(C)(C)C)C23S[C@@H]1CC3C.
What is the InChIKey of (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is MUKDLWNSJKHXRD-LWIDTNBYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-9-7-11-12(15(24)20-6)13-17(26)22(10(2)8-23)14(19(9,13)27-11)16(25)21-18(3,4)5/h9-14,23H,7-8H2,1-6H3,(H,20,24)(H,21,25)/t9?,10-,11-,12+,13+,14?,19?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 397.54 g/mol, XLogP of 0.37, 4 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-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25092704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).