2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one

C32H46N6O4 — CID 137062302

IUPAC2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one
SMILESCCC(O)(CC)C(=O)CCC(C)NC(CC)(CC)C(=O)c1ccc(CCCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C32H46N6O4/c1-6-31(7-2,38-21(5)14-19-25(39)32(42,8-3)9-4)27(40)23-17-15-22(16-18-23)12-10-11-13-24-20-34-28-26(35-24)29(41)37-30(33)36-28/h15-18,20-21,38,42H,6-14,19H2,1-5H3,(H3,33,34,36,37,41)
InChIKeyKPQPTNXVHIZNTF-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.48
Rot. Bonds17

About 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one

2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one (PubChem CID 137062302) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one
PubChem CID137062302
Molecular FormulaC32H46N6O4
Molecular Weight578.76 g/mol
Exact Mass578.36
IUPAC Name2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one
SMILESCCC(O)(CC)C(=O)CCC(C)NC(CC)(CC)C(=O)c1ccc(CCCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C32H46N6O4/c1-6-31(7-2,38-21(5)14-19-25(39)32(42,8-3)9-4)27(40)23-17-15-22(16-18-23)12-10-11-13-24-20-34-28-26(35-24)29(41)37-30(33)36-28/h15-18,20-21,38,42H,6-14,19H2,1-5H3,(H3,33,34,36,37,41)
InChIKeyKPQPTNXVHIZNTF-UHFFFAOYSA-N
XLogP4.48
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-(methylamino)-5-oxopentanoic acid
CID 157384366
ethyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]benzoate
CID 135692615
6-(2-amino-4-oxo-3H-pteridin-6-yl)-3-methylhexanoic acid
CID 158588014
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]-N-propylbenzamide;bis(carbon dioxide)
CID 160888708
4-[3-(2-amino-4-oxo-3H-pteridin-6-yl)propylamino]benzoic acid
CID 135481227
2-amino-6-(3-hydroxypropyl)-3H-pteridin-4-one
CID 137234292
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(5-oxohexan-2-yl)benzamide;ethane
CID 144831525
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide
CID 163838077
2-amino-6-(2-phenylethyl)-3H-pteridin-4-one
CID 135840208
2-amino-6-[(1-hydroxyethylamino)methyl]-3H-pteridin-4-one
CID 163537979
methyl 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylsulfanyl]benzoate
CID 136502411
2-methyl-6-[2-(4-pentanoylphenyl)ethyl]-3H-pteridin-4-one
CID 136653899

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one (CID 137062302) is 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one is CCC(O)(CC)C(=O)CCC(C)NC(CC)(CC)C(=O)c1ccc(CCCCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one?
The InChIKey is KPQPTNXVHIZNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O4/c1-6-31(7-2,38-21(5)14-19-25(39)32(42,8-3)9-4)27(40)23-17-15-22(16-18-23)12-10-11-13-24-20-34-28-26(35-24)29(41)37-30(33)36-28/h15-18,20-21,38,42H,6-14,19H2,1-5H3,(H3,33,34,36,37,41).
What are the key properties of 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one?
2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one has a molecular weight of 578.76 g/mol, XLogP of 4.48, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-[4-[2-ethyl-2-[(6-ethyl-6-hydroxy-5-oxooctan-2-yl)amino]butanoyl]phenyl]butyl]-3H-pteridin-4-one is sourced from PubChem (CID 137062302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).