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

C26H39N5O3 — CID 44561063

IUPAC1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c2ncccc2c1
InChIInChI=1S/C26H39N5O3/c1-17(2)13-21(27)25(33)31-16-23(32)30(26(31,4)5)12-8-9-18(3)29-22-15-20(34-6)14-19-10-7-11-28-24(19)22/h7,10-11,14-15,17-18,21,29H,8-9,12-13,16,27H2,1-6H3/t18?,21-/m0/s1
InChIKeyHBFCERFDHZLEFB-ZYZRXSCRSA-N
MW469.63 g/mol
LogP3.60
Rot. Bonds10

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

1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one (PubChem CID 44561063) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
PubChem CID44561063
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Name1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one
SMILESCOc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@@H](N)CC(C)C)C2(C)C)c2ncccc2c1
InChIInChI=1S/C26H39N5O3/c1-17(2)13-21(27)25(33)31-16-23(32)30(26(31,4)5)12-8-9-18(3)29-22-15-20(34-6)14-19-10-7-11-28-24(19)22/h7,10-11,14-15,17-18,21,29H,8-9,12-13,16,27H2,1-6H3/t18?,21-/m0/s1
InChIKeyHBFCERFDHZLEFB-ZYZRXSCRSA-N
XLogP3.60
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one (CID 44561063) is 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The canonical SMILES for 1-[(2S)-2-amino-4-methylpentanoyl]-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)CC(C)C)C2(C)C)c2ncccc2c1.
What is the InChIKey of 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
The InChIKey is HBFCERFDHZLEFB-ZYZRXSCRSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-17(2)13-21(27)25(33)31-16-23(32)30(26(31,4)5)12-8-9-18(3)29-22-15-20(34-6)14-19-10-7-11-28-24(19)22/h7,10-11,14-15,17-18,21,29H,8-9,12-13,16,27H2,1-6H3/t18?,21-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one?
1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one has a molecular weight of 469.63 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylpentanoyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]-2,2-dimethylimidazolidin-4-one is sourced from PubChem (CID 44561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).