methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate

C18H23N3O3S2 — CID 8577658

IUPACmethyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1ncnc2sc3c(c12)CCC3)C(=O)OC
InChIInChI=1S/C18H23N3O3S2/c1-4-10(2)15(18(23)24-3)21-13(22)8-25-16-14-11-6-5-7-12(11)26-17(14)20-9-19-16/h9-10,15H,4-8H2,1-3H3,(H,21,22)/t10-,15+/m1/s1
InChIKeyOCBYDBCEMCVGRM-BMIGLBTASA-N
MW393.53 g/mol
LogP2.98
Rot. Bonds7

About methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate

methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate (PubChem CID 8577658) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
PubChem CID8577658
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)CSc1ncnc2sc3c(c12)CCC3)C(=O)OC
InChIInChI=1S/C18H23N3O3S2/c1-4-10(2)15(18(23)24-3)21-13(22)8-25-16-14-11-6-5-7-12(11)26-17(14)20-9-19-16/h9-10,15H,4-8H2,1-3H3,(H,21,22)/t10-,15+/m1/s1
InChIKeyOCBYDBCEMCVGRM-BMIGLBTASA-N
XLogP2.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[[(2R)-butan-2-yl]carbamoyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7887004
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
N-(3-methylbutyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809962
ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
CID 4714209
methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate
CID 18201445
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7886250
N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3184581
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577687
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 8577685
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate (CID 8577658) is methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate is CC[C@@H](C)[C@H](NC(=O)CSc1ncnc2sc3c(c12)CCC3)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate?
The InChIKey is OCBYDBCEMCVGRM-BMIGLBTASA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-4-10(2)15(18(23)24-3)21-13(22)8-25-16-14-11-6-5-7-12(11)26-17(14)20-9-19-16/h9-10,15H,4-8H2,1-3H3,(H,21,22)/t10-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate?
methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate has a molecular weight of 393.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate is sourced from PubChem (CID 8577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).