2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid

C22H25N7O6 — CID 137099836

IUPAC2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCC1=C(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C=Nc2nc(N)[nH]c(=O)c2NC1
InChIInChI=1S/C22H25N7O6/c1-11-8-25-17-18(28-22(23)29-20(17)33)26-10-13(11)9-24-14-4-2-12(3-5-14)19(32)27-15(21(34)35)6-7-16(30)31/h2-5,10,15,24-25H,6-9H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H3,23,28,29,33)
InChIKeyALSKSOSVVNFHPA-UHFFFAOYSA-N
MW483.49 g/mol
LogP0.96
Rot. Bonds9

About 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid

2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 137099836) has the molecular formula C22H25N7O6 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid
PubChem CID137099836
Molecular FormulaC22H25N7O6
Molecular Weight483.49 g/mol
Exact Mass483.19
IUPAC Name2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid
SMILESCC1=C(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C=Nc2nc(N)[nH]c(=O)c2NC1
InChIInChI=1S/C22H25N7O6/c1-11-8-25-17-18(28-22(23)29-20(17)33)26-10-13(11)9-24-14-4-2-12(3-5-14)19(32)27-15(21(34)35)6-7-16(30)31/h2-5,10,15,24-25H,6-9H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H3,23,28,29,33)
InChIKeyALSKSOSVVNFHPA-UHFFFAOYSA-N
XLogP0.96
TPSA211.89 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 50.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 174459079
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135460994
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342
calcium;(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 173290158
(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;methanesulfonic acid
CID 161028359
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135612787
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 137099836) is 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid is CC1=C(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)C=Nc2nc(N)[nH]c(=O)c2NC1.
What is the InChIKey of 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is ALSKSOSVVNFHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O6/c1-11-8-25-17-18(28-22(23)29-20(17)33)26-10-13(11)9-24-14-4-2-12(3-5-14)19(32)27-15(21(34)35)6-7-16(30)31/h2-5,10,15,24-25H,6-9H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H3,23,28,29,33).
What are the key properties of 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 483.49 g/mol, XLogP of 0.96, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-7-methyl-4-oxo-5,6-dihydro-3H-pyrimido[4,5-b][1,4]diazocin-8-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 137099836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).