1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one

C25H37N5O3S — CID 44561065

IUPAC1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)CCSC)C2(C)C)c2ncccc2c1
InChIInChI=1S/C25H37N5O3S/c1-17(28-21-15-19(33-4)14-18-9-6-11-27-23(18)21)8-7-12-29-22(31)16-30(25(29,2)3)24(32)20(26)10-13-34-5/h6,9,11,14-15,17,20,28H,7-8,10,12-13,16,26H2,1-5H3/t17?,20-/m0/s1
InChIKeyFKPNICCVGFGENE-OZBJMMHXSA-N
MW487.67 g/mol
LogP3.31
Rot. Bonds11

About 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one

1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one (PubChem CID 44561065) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
PubChem CID44561065
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC Name1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)CCSC)C2(C)C)c2ncccc2c1
InChIInChI=1S/C25H37N5O3S/c1-17(28-21-15-19(33-4)14-18-9-6-11-27-23(18)21)8-7-12-29-22(31)16-30(25(29,2)3)24(32)20(26)10-13-34-5/h6,9,11,14-15,17,20,28H,7-8,10,12-13,16,26H2,1-5H3/t17?,20-/m0/s1
InChIKeyFKPNICCVGFGENE-OZBJMMHXSA-N
XLogP3.31
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The IUPAC name of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one (CID 44561065) is 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The canonical SMILES for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one is COc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)CCSC)C2(C)C)c2ncccc2c1.
What is the InChIKey of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The InChIKey is FKPNICCVGFGENE-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H37N5O3S/c1-17(28-21-15-19(33-4)14-18-9-6-11-27-23(18)21)8-7-12-29-22(31)16-30(25(29,2)3)24(32)20(26)10-13-34-5/h6,9,11,14-15,17,20,28H,7-8,10,12-13,16,26H2,1-5H3/t17?,20-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one has a molecular weight of 487.67 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one is sourced from PubChem (CID 44561065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).