7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid

C24H28N6O5 — CID 136505363

IUPAC7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
SMILESCc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)CC(C)C)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C24H28N6O5/c1-13(2)10-19(31)18(8-9-20(32)33)30-23(34)15-4-6-16(7-5-15)25-11-17-12-26-22-21(29-17)24(35)28-14(3)27-22/h4-7,12-13,18,25H,8-11H2,1-3H3,(H,30,34)(H,32,33)(H,26,27,28,35)
InChIKeyMVDFLZVIDUAYCU-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.21
Rot. Bonds11

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

7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (PubChem CID 136505363) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.

Molecular Properties

Compound Name7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
PubChem CID136505363
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
SMILESCc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)CC(C)C)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C24H28N6O5/c1-13(2)10-19(31)18(8-9-20(32)33)30-23(34)15-4-6-16(7-5-15)25-11-17-12-26-22-21(29-17)24(35)28-14(3)27-22/h4-7,12-13,18,25H,8-11H2,1-3H3,(H,30,34)(H,32,33)(H,26,27,28,35)
InChIKeyMVDFLZVIDUAYCU-UHFFFAOYSA-N
XLogP2.21
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(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
(2S)-2-[[(4S)-4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135564711
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;1,1-dimethylhydrazine
CID 145418850
ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid
CID 144593476
(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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(2-methylpropylamino)-5-oxopentanoic acid
CID 159673914

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?
The IUPAC name of 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid (CID 136505363) is 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid.
What is the SMILES notation for 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?
The canonical SMILES for 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is Cc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)CC(C)C)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?
The InChIKey is MVDFLZVIDUAYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-13(2)10-19(31)18(8-9-20(32)33)30-23(34)15-4-6-16(7-5-15)25-11-17-12-26-22-21(29-17)24(35)28-14(3)27-22/h4-7,12-13,18,25H,8-11H2,1-3H3,(H,30,34)(H,32,33)(H,26,27,28,35).
What are the key properties of 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid?
7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid has a molecular weight of 480.53 g/mol, XLogP of 2.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid is sourced from PubChem (CID 136505363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).