(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

C21H24N6O5 — CID 67625890

IUPAC(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(ccn2CCCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)n1
InChIInChI=1S/C21H24N6O5/c22-18-17-14(25-21(23)26-18)9-11-27(17)10-1-2-12-3-5-13(6-4-12)19(30)24-15(20(31)32)7-8-16(28)29/h3-6,9,11,15H,1-2,7-8,10H2,(H,24,30)(H,28,29)(H,31,32)(H4,22,23,25,26)/t15-/m1/s1
InChIKeyLYOLRKTVVTVPSW-OAHLLOKOSA-N
MW440.46 g/mol
LogP1.28
Rot. Bonds10

About (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 67625890) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID67625890
Molecular FormulaC21H24N6O5
Molecular Weight440.46 g/mol
Exact Mass440.18
IUPAC Name(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(ccn2CCCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)n1
InChIInChI=1S/C21H24N6O5/c22-18-17-14(25-21(23)26-18)9-11-27(17)10-1-2-12-3-5-13(6-4-12)19(30)24-15(20(31)32)7-8-16(28)29/h3-6,9,11,15H,1-2,7-8,10H2,(H,24,30)(H,28,29)(H,31,32)(H4,22,23,25,26)/t15-/m1/s1
InChIKeyLYOLRKTVVTVPSW-OAHLLOKOSA-N
XLogP1.28
TPSA186.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid
CID 67626869
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509
methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate
CID 57042464
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
CID 15747079
(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-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 136702970
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (CID 67625890) is (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c2c(ccn2CCCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)n1.
What is the InChIKey of (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is LYOLRKTVVTVPSW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N6O5/c22-18-17-14(25-21(23)26-18)9-11-27(17)10-1-2-12-3-5-13(6-4-12)19(30)24-15(20(31)32)7-8-16(28)29/h3-6,9,11,15H,1-2,7-8,10H2,(H,24,30)(H,28,29)(H,31,32)(H4,22,23,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 440.46 g/mol, XLogP of 1.28, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 67625890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).