(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid

C22H26N6O6 — CID 118987407

IUPAC(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIInChI=1S/C22H26N6O6/c23-19-18-15(26-22(24)27-19)8-7-14(28(18)11-29)6-3-12-1-4-13(5-2-12)20(32)25-16(21(33)34)9-10-17(30)31/h1-2,4-5,11,14,16H,3,6-10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t14?,16-/m0/s1
InChIKeyXYXUPIVTCQNQPB-WMCAAGNKSA-N
MW470.49 g/mol
LogP0.60
Rot. Bonds10

About (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 118987407) has the molecular formula C22H26N6O6 and a molecular weight of 470.49 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
PubChem CID118987407
Molecular FormulaC22H26N6O6
Molecular Weight470.49 g/mol
Exact Mass470.19
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(n1)CCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIInChI=1S/C22H26N6O6/c23-19-18-15(26-22(24)27-19)8-7-14(28(18)11-29)6-3-12-1-4-13(5-2-12)20(32)25-16(21(33)34)9-10-17(30)31/h1-2,4-5,11,14,16H,3,6-10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t14?,16-/m0/s1
InChIKeyXYXUPIVTCQNQPB-WMCAAGNKSA-N
XLogP0.60
TPSA201.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[2-(2,4-diamino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-5-yl)-1H-indole-5-carbonyl]amino]pentanedioic acid
CID 139889472
(2S)-2-[[4-[4-(2,4-diamino-6-propylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478342
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2S)-2-[[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)piperazin-1-yl]benzoyl]amino]pentanedioic acid
CID 13478339
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid
CID 168832368
(2S)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135565729
(2R)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135665655
(2S)-2-[[4-[2-(2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135480180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 118987407) is (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2c(n1)CCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O.
What is the InChIKey of (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is XYXUPIVTCQNQPB-WMCAAGNKSA-N. The full InChI is InChI=1S/C22H26N6O6/c23-19-18-15(26-22(24)27-19)8-7-14(28(18)11-29)6-3-12-1-4-13(5-2-12)20(32)25-16(21(33)34)9-10-17(30)31/h1-2,4-5,11,14,16H,3,6-10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t14?,16-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 470.49 g/mol, XLogP of 0.60, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2,4-diamino-5-formyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 118987407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).