(5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one

C25H37N5O3S — CID 44561100

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

About (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one

(5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one (PubChem CID 44561100) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one.

Molecular Properties

Compound Name(5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one
PubChem CID44561100
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC Name(5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)[C@H](CCSC)N(C(=O)CN)C2(C)C)c2ncccc2c1
InChIInChI=1S/C25H37N5O3S/c1-17(28-20-15-19(33-4)14-18-9-6-11-27-23(18)20)8-7-12-29-24(32)21(10-13-34-5)30(22(31)16-26)25(29,2)3/h6,9,11,14-15,17,21,28H,7-8,10,12-13,16,26H2,1-5H3/t17?,21-/m0/s1
InChIKeyJPSGPEKFSJPPJC-LFABVHOISA-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 (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one?
The IUPAC name of (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one (CID 44561100) is (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one.
What is the SMILES notation for (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one?
The canonical SMILES for (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one is COc1cc(NC(C)CCCN2C(=O)[C@H](CCSC)N(C(=O)CN)C2(C)C)c2ncccc2c1.
What is the InChIKey of (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one?
The InChIKey is JPSGPEKFSJPPJC-LFABVHOISA-N. The full InChI is InChI=1S/C25H37N5O3S/c1-17(28-20-15-19(33-4)14-18-9-6-11-27-23(18)20)8-7-12-29-24(32)21(10-13-34-5)30(22(31)16-26)25(29,2)3/h6,9,11,14-15,17,21,28H,7-8,10,12-13,16,26H2,1-5H3/t17?,21-/m0/s1.
What are the key properties of (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one?
(5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-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 (5S)-1-(2-aminoacetyl)-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethyl-5-(2-methylsulfanylethyl)imidazolidin-4-one is sourced from PubChem (CID 44561100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).