2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid

C21H23N6O6+ — CID 135500679

IUPAC2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CC2
InChIInChI=1S/C21H22N6O6/c22-21-24-14-6-5-13-9-26(10-27(13)17(14)19(31)25-21)12-3-1-11(2-4-12)18(30)23-15(20(32)33)7-8-16(28)29/h1-4,10,13,15H,5-9H2,(H5-,22,23,24,25,28,29,30,31,32,33)/p+1
InChIKeyAYMHCEXSXUOHSN-UHFFFAOYSA-O
MW455.45 g/mol
LogP-0.09
Rot. Bonds7

About 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid

2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid (PubChem CID 135500679) has the molecular formula C21H23N6O6+ and a molecular weight of 455.45 g/mol. Its IUPAC name is 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid
PubChem CID135500679
Molecular FormulaC21H23N6O6+
Molecular Weight455.45 g/mol
Exact Mass455.17
IUPAC Name2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CC2
InChIInChI=1S/C21H22N6O6/c22-21-24-14-6-5-13-9-26(10-27(13)17(14)19(31)25-21)12-3-1-11(2-4-12)18(30)23-15(20(32)33)7-8-16(28)29/h1-4,10,13,15H,5-9H2,(H5-,22,23,24,25,28,29,30,31,32,33)/p+1
InChIKeyAYMHCEXSXUOHSN-UHFFFAOYSA-O
XLogP-0.09
TPSA181.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(6aR)-3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid
CID 135509115
(2S)-2-[[4-[(1S)-4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1-hydroxybutyl]benzoyl]amino]pentanedioic acid
CID 135924167
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2S,6R)-11-amino-13-oxo-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),10-dien-4-yl]benzoyl]amino]pentanedioic acid
CID 136881995
(2S)-2-[[4-[3-(2-amino-4-oxo-6,7-dihydro-3H-cyclopenta[d]pyrimidin-5-ylidene)propyl]benzoyl]amino]pentanedioic acid
CID 139903181
(2S)-2-[[4-[(6aR,10aS)-3-amino-1-oxo-2,5,6,6a,7,8,10,10a-octahydropyrimido[4,5-h][2,6]naphthyridin-9-yl]benzoyl]amino]pentanedioic acid
CID 135625352
(2S)-2-[[4-(3-amino-1,9-dioxo-2,5,6,6a,7,10-hexahydropyrazino[1,2-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
CID 137181528
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
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
(2S)-2-[[4-[4-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid (CID 135500679) is 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)[N+]1=CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CC1CC2.
What is the InChIKey of 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid?
The InChIKey is AYMHCEXSXUOHSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N6O6/c22-21-24-14-6-5-13-9-26(10-27(13)17(14)19(31)25-21)12-3-1-11(2-4-12)18(30)23-15(20(32)33)7-8-16(28)29/h1-4,10,13,15H,5-9H2,(H5-,22,23,24,25,28,29,30,31,32,33)/p+1.
What are the key properties of 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid?
2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid has a molecular weight of 455.45 g/mol, XLogP of -0.09, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(11-amino-13-oxo-4,10,12-triaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2,10-trien-4-yl)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135500679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).