2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid

C40H42N14O12 — CID 136932722

IUPAC2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
SMILESCC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/2C20H21N7O6/c2*1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2*2-5,8-9,13,22H,6-7H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)
InChIKeyDZJNFNLLHKNMAL-UHFFFAOYSA-N
MW910.86 g/mol
LogP0.40
Rot. Bonds18

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid (PubChem CID 136932722) has the molecular formula C40H42N14O12 and a molecular weight of 910.86 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
PubChem CID136932722
Molecular FormulaC40H42N14O12
Molecular Weight910.86 g/mol
Exact Mass910.31
IUPAC Name2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
SMILESCC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/2C20H21N7O6/c2*1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2*2-5,8-9,13,22H,6-7H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29)
InChIKeyDZJNFNLLHKNMAL-UHFFFAOYSA-N
XLogP0.40
TPSA426.56 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.86
LogP ≤ 50.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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

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Launch Full Analysis

Related Compounds

magnesium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 137010295
calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 173064998
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid
CID 136623160
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
CID 137219746
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoic acid;formic acid
CID 158661370
(4S)-2-amino-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methylpentanedioic acid
CID 140532658
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid (CID 136932722) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid is CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC(CC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?
The InChIKey is DZJNFNLLHKNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21N7O6/c2*1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2*2-5,8-9,13,22H,6-7H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H3,21,23,26,27,29).
What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid has a molecular weight of 910.86 g/mol, XLogP of 0.40, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid is sourced from PubChem (CID 136932722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).