(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

C19H16N7O6-3 — CID 27950350

IUPAC(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESNc1nc([O-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-3/t12-/m0/s1
InChIKeyOVBPIULPVIDEAO-LBPRGKRZSA-K
MW438.38 g/mol
LogP-2.93
Rot. Bonds9

About (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate

(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 27950350) has the molecular formula C19H16N7O6-3 and a molecular weight of 438.38 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID27950350
Molecular FormulaC19H16N7O6-3
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
SMILESNc1nc([O-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-3/t12-/m0/s1
InChIKeyOVBPIULPVIDEAO-LBPRGKRZSA-K
XLogP-2.93
TPSA222.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 5-2.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;platinum(2+)
CID 172831641
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
acetyl chloride;2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 139392161
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
(2S)-2-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[(4S)-4-carboxylato-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioate
CID 134820024
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 137061590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate (CID 27950350) is (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is Nc1nc([O-])c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cnc2n1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is OVBPIULPVIDEAO-LBPRGKRZSA-K. The full InChI is InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-3/t12-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate?
(2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 438.38 g/mol, XLogP of -2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxidopteridin-6-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 27950350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).