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

C22H37N3O4S — CID 25091234

IUPAC(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC12S3
InChIInChI=1S/C22H37N3O4S/c1-6-8-13(4)24-20(28)18-22-10-9-15(30-22)16(19(27)23-5)17(22)21(29)25(18)14(11-26)12(3)7-2/h12-18,26H,6-11H2,1-5H3,(H,23,27)(H,24,28)/t12-,13?,14-,15+,16-,17-,18?,22?/m0/s1
InChIKeyDHDHDIRBWHCTNV-FXSVTZQWSA-N
MW439.62 g/mol
LogP1.54
Rot. Bonds9

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

(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25091234) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25091234
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC Name(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC12S3
InChIInChI=1S/C22H37N3O4S/c1-6-8-13(4)24-20(28)18-22-10-9-15(30-22)16(19(27)23-5)17(22)21(29)25(18)14(11-26)12(3)7-2/h12-18,26H,6-11H2,1-5H3,(H,23,27)(H,24,28)/t12-,13?,14-,15+,16-,17-,18?,22?/m0/s1
InChIKeyDHDHDIRBWHCTNV-FXSVTZQWSA-N
XLogP1.54
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-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)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092117
(5S,6S,7R)-2-N-tert-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25079513
(5S,6S,7R)-6-N-benzyl-2-N-butyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869377
ethyl (5S,6S,7R)-2-(tert-butylcarbamoyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082093
ethyl (5S,6R,7R)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978765
(5S,6R,7S)-2-N-benzyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869120
(5S,6S,7R)-2-N-(2-chlorophenyl)-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 23925288
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783355
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080624
(5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926095
(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080652
(5S,6R,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754012

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25091234) is (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3CCC12S3.
What is the InChIKey of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is DHDHDIRBWHCTNV-FXSVTZQWSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-6-8-13(4)24-20(28)18-22-10-9-15(30-22)16(19(27)23-5)17(22)21(29)25(18)14(11-26)12(3)7-2/h12-18,26H,6-11H2,1-5H3,(H,23,27)(H,24,28)/t12-,13?,14-,15+,16-,17-,18?,22?/m0/s1.
What are the key properties of (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 439.62 g/mol, XLogP of 1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25091234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).