2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide

C24H29N7O5S — CID 139897002

IUPAC2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide
SMILESC=NC(=O)Cc1c(C)nc(CC(=O)NCCN)n1-n1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C24H29N7O5S/c1-16-9-10-19(29-37(35,36)15-18-7-5-4-6-8-18)24(34)30(16)31-20(13-22(32)26-3)17(2)28-21(31)14-23(33)27-12-11-25/h4-10,29H,3,11-15,25H2,1-2H3,(H,27,33)
InChIKeyROEUZLDIBWMOON-UHFFFAOYSA-N
MW527.61 g/mol
LogP0.30
Rot. Bonds11

About 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide

2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide (PubChem CID 139897002) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide.

Molecular Properties

Compound Name2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide
PubChem CID139897002
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Name2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide
SMILESC=NC(=O)Cc1c(C)nc(CC(=O)NCCN)n1-n1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIInChI=1S/C24H29N7O5S/c1-16-9-10-19(29-37(35,36)15-18-7-5-4-6-8-18)24(34)30(16)31-20(13-22(32)26-3)17(2)28-21(31)14-23(33)27-12-11-25/h4-10,29H,3,11-15,25H2,1-2H3,(H,27,33)
InChIKeyROEUZLDIBWMOON-UHFFFAOYSA-N
XLogP0.30
TPSA170.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide?
The IUPAC name of 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide (CID 139897002) is 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide.
What is the SMILES notation for 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide?
The canonical SMILES for 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide is C=NC(=O)Cc1c(C)nc(CC(=O)NCCN)n1-n1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O.
What is the InChIKey of 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide?
The InChIKey is ROEUZLDIBWMOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c1-16-9-10-19(29-37(35,36)15-18-7-5-4-6-8-18)24(34)30(16)31-20(13-22(32)26-3)17(2)28-21(31)14-23(33)27-12-11-25/h4-10,29H,3,11-15,25H2,1-2H3,(H,27,33).
What are the key properties of 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide?
2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide has a molecular weight of 527.61 g/mol, XLogP of 0.30, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminoethylamino)-2-oxoethyl]-3-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]-5-methylimidazol-4-yl]-N-methylideneacetamide is sourced from PubChem (CID 139897002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).