(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H30N6O4S — CID 23754426

IUPAC(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NCn2nnc4ccccc42)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C23H30N6O4S/c1-3-8-24-20(31)17-16-11-13(2)23(34-16)18(17)22(33)28(9-10-30)19(23)21(32)25-12-29-15-7-5-4-6-14(15)26-27-29/h4-7,13,16-19,30H,3,8-12H2,1-2H3,(H,24,31)(H,25,32)/t13?,16-,17+,18-,19?,23?/m0/s1
InChIKeyMCAXXEDSBSCOEC-VQSZUFTOSA-N
MW486.60 g/mol
LogP0.36
Rot. Bonds8

About (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23754426) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-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-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23754426
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NCn2nnc4ccccc42)N(CCO)C(=O)[C@H]13
InChIInChI=1S/C23H30N6O4S/c1-3-8-24-20(31)17-16-11-13(2)23(34-16)18(17)22(33)28(9-10-30)19(23)21(32)25-12-29-15-7-5-4-6-14(15)26-27-29/h4-7,13,16-19,30H,3,8-12H2,1-2H3,(H,24,31)(H,25,32)/t13?,16-,17+,18-,19?,23?/m0/s1
InChIKeyMCAXXEDSBSCOEC-VQSZUFTOSA-N
XLogP0.36
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(4-hydroxybutyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780999
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898048
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784088
(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-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981795
(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
ethyl (5S,6S,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810033
(5S,6S,7R)-2-N-butyl-3-(5-hydroxypentyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081747
(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-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925488
(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-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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-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-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23754426) is (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-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-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-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-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)NCn2nnc4ccccc42)N(CCO)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is MCAXXEDSBSCOEC-VQSZUFTOSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-3-8-24-20(31)17-16-11-13(2)23(34-16)18(17)22(33)28(9-10-30)19(23)21(32)25-12-29-15-7-5-4-6-14(15)26-27-29/h4-7,13,16-19,30H,3,8-12H2,1-2H3,(H,24,31)(H,25,32)/t13?,16-,17+,18-,19?,23?/m0/s1.
What are the key properties of (5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 486.60 g/mol, XLogP of 0.36, 8 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-(2-hydroxyethyl)-9-methyl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23754426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).