3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide

C31H44N10O5S — CID 146618188

IUPAC3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCNCCNC(=O)c2cc(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC5(C)C)CCC4)nn2C)C1=O
InChIInChI=1S/C31H44N10O5S/c1-6-19-18(2)17-41(28(19)43)30(45)35-15-13-33-12-14-34-27(42)23-16-24(38-40(23)5)47(32,46)39-29(44)37-25-20-8-7-9-22(20)36-26-21(25)10-11-31(26,3)4/h16,33H,6-15,17H2,1-5H3,(H,34,42)(H,35,45)(H3,32,36,37,39,44,46)
InChIKeyCLWHBQQUAVMJSZ-UHFFFAOYSA-N
MW668.83 g/mol
LogP2.06
Rot. Bonds10

About 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide

3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 146618188) has the molecular formula C31H44N10O5S and a molecular weight of 668.83 g/mol. Its IUPAC name is 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID146618188
Molecular FormulaC31H44N10O5S
Molecular Weight668.83 g/mol
Exact Mass668.32
IUPAC Name3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCNCCNC(=O)c2cc(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC5(C)C)CCC4)nn2C)C1=O
InChIInChI=1S/C31H44N10O5S/c1-6-19-18(2)17-41(28(19)43)30(45)35-15-13-33-12-14-34-27(42)23-16-24(38-40(23)5)47(32,46)39-29(44)37-25-20-8-7-9-22(20)36-26-21(25)10-11-31(26,3)4/h16,33H,6-15,17H2,1-5H3,(H,34,42)(H,35,45)(H3,32,36,37,39,44,46)
InChIKeyCLWHBQQUAVMJSZ-UHFFFAOYSA-N
XLogP2.06
TPSA205.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.83
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide (CID 146618188) is 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide is CCC1=C(C)CN(C(=O)NCCNCCNC(=O)c2cc(S(N)(=O)=NC(=O)Nc3c4c(nc5c3CCC5(C)C)CCC4)nn2C)C1=O.
What is the InChIKey of 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is CLWHBQQUAVMJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N10O5S/c1-6-19-18(2)17-41(28(19)43)30(45)35-15-13-33-12-14-34-27(42)23-16-24(38-40(23)5)47(32,46)39-29(44)37-25-20-8-7-9-22(20)36-26-21(25)10-11-31(26,3)4/h16,33H,6-15,17H2,1-5H3,(H,34,42)(H,35,45)(H3,32,36,37,39,44,46).
What are the key properties of 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide?
3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 668.83 g/mol, XLogP of 2.06, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]-N-[2-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethylamino]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 146618188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).