2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid

C23H27N7O5 — CID 136987207

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)C(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O
InChIInChI=1S/C23H27N7O5/c1-23(2,3)16(31)9-8-15(21(34)35)28-19(32)12-4-6-13(7-5-12)25-10-14-11-26-17-18(27-14)29-22(24)30-20(17)33/h4-7,11,15,25H,8-10H2,1-3H3,(H,28,32)(H,34,35)(H3,24,27,29,30,33)
InChIKeyZGMUJUORTYDZLZ-UHFFFAOYSA-N
MW481.51 g/mol
LogP1.49
Rot. Bonds9

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid (PubChem CID 136987207) has the molecular formula C23H27N7O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
PubChem CID136987207
Molecular FormulaC23H27N7O5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)C(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O
InChIInChI=1S/C23H27N7O5/c1-23(2,3)16(31)9-8-15(21(34)35)28-19(32)12-4-6-13(7-5-12)25-10-14-11-26-17-18(27-14)29-22(24)30-20(17)33/h4-7,11,15,25H,8-10H2,1-3H3,(H,28,32)(H,34,35)(H3,24,27,29,30,33)
InChIKeyZGMUJUORTYDZLZ-UHFFFAOYSA-N
XLogP1.49
TPSA193.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-1-carboxypropan-2-yl]amino]-5-oxopentanoic acid
CID 136591426
(2R)-2-[[(4S)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 137168942

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid (CID 136987207) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid is CC(C)(C)C(=O)CCC(NC(=O)c1ccc(NCc2cnc3c(=O)[nH]c(N)nc3n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
The InChIKey is ZGMUJUORTYDZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5/c1-23(2,3)16(31)9-8-15(21(34)35)28-19(32)12-4-6-13(7-5-12)25-10-14-11-26-17-18(27-14)29-22(24)30-20(17)33/h4-7,11,15,25H,8-10H2,1-3H3,(H,28,32)(H,34,35)(H3,24,27,29,30,33).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid has a molecular weight of 481.51 g/mol, XLogP of 1.49, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzoyl]amino]-6,6-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 136987207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).