methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C33H39N3O6S — CID 3247162

IUPACmethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C33H39N3O6S/c1-34(2)31(39)28-19-26-27(35(28)14-16-43-17-15-37)18-24-21-36(30(38)23-8-6-5-7-9-23)33(29(24)26,32(40)42-4)20-22-10-12-25(41-3)13-11-22/h5-13,19,24,29,37H,14-18,20-21H2,1-4H3/t24-,29+,33+/m0/s1
InChIKeyOZCAFAYFMLDEIC-PICNGLBESA-N
MW605.76 g/mol
LogP3.49
Rot. Bonds11

About methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 3247162) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID3247162
Molecular FormulaC33H39N3O6S
Molecular Weight605.76 g/mol
Exact Mass605.26
IUPAC Namemethyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIInChI=1S/C33H39N3O6S/c1-34(2)31(39)28-19-26-27(35(28)14-16-43-17-15-37)18-24-21-36(30(38)23-8-6-5-7-9-23)33(29(24)26,32(40)42-4)20-22-10-12-25(41-3)13-11-22/h5-13,19,24,29,37H,14-18,20-21H2,1-4H3/t24-,29+,33+/m0/s1
InChIKeyOZCAFAYFMLDEIC-PICNGLBESA-N
XLogP3.49
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.76
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 3247162) is methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is OZCAFAYFMLDEIC-PICNGLBESA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-34(2)31(39)28-19-26-27(35(28)14-16-43-17-15-37)18-24-21-36(30(38)23-8-6-5-7-9-23)33(29(24)26,32(40)42-4)20-22-10-12-25(41-3)13-11-22/h5-13,19,24,29,37H,14-18,20-21H2,1-4H3/t24-,29+,33+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 605.76 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-4-benzoyl-10-(dimethylcarbamoyl)-9-[2-(2-hydroxyethylsulfanyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 3247162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).