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

C21H26N6O4S — CID 23924991

IUPAC(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NCn2nnc4ccccc42)N([C@H](C)CO)C(=O)[C@H]13
InChIInChI=1S/C21H26N6O4S/c1-11(9-28)27-17(19(30)23-10-26-13-6-4-3-5-12(13)24-25-26)21-8-7-14(32-21)15(18(29)22-2)16(21)20(27)31/h3-6,11,14-17,28H,7-10H2,1-2H3,(H,22,29)(H,23,30)/t11-,14+,15-,16+,17?,21?/m1/s1
InChIKeyHUTSXQOPVWPWCP-KBYSJQPKSA-N
MW458.54 g/mol
LogP-0.28
Rot. Bonds6

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

(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924991) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924991
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NCn2nnc4ccccc42)N([C@H](C)CO)C(=O)[C@H]13
InChIInChI=1S/C21H26N6O4S/c1-11(9-28)27-17(19(30)23-10-26-13-6-4-3-5-12(13)24-25-26)21-8-7-14(32-21)15(18(29)22-2)16(21)20(27)31/h3-6,11,14-17,28H,7-10H2,1-2H3,(H,22,29)(H,23,30)/t11-,14+,15-,16+,17?,21?/m1/s1
InChIKeyHUTSXQOPVWPWCP-KBYSJQPKSA-N
XLogP-0.28
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-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)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953023
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897038
(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870351
(5S,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897675
ethyl (5S,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751951
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897239
(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,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980480
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,9-dimethyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981809
(5S,6S,7R)-2-N-cyclohexyl-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092651
(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953086
ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866661

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924991) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)NCn2nnc4ccccc42)N([C@H](C)CO)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is HUTSXQOPVWPWCP-KBYSJQPKSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-11(9-28)27-17(19(30)23-10-26-13-6-4-3-5-12(13)24-25-26)21-8-7-14(32-21)15(18(29)22-2)16(21)20(27)31/h3-6,11,14-17,28H,7-10H2,1-2H3,(H,22,29)(H,23,30)/t11-,14+,15-,16+,17?,21?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 458.54 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxypropan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).