(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

C22H27N5O5 — CID 67940688

IUPAC(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESCN1CC(CCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H27N5O5/c1-27-11-15(18-19(23)24-12-25-20(18)27)4-2-3-13-5-7-14(8-6-13)21(30)26-16(22(31)32)9-10-17(28)29/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H2,23,24,25)/t15?,16-/m0/s1
InChIKeyOYLXRORCRZZSRJ-LYKKTTPLSA-N
MW441.49 g/mol
LogP1.66
Rot. Bonds10

About (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 67940688) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID67940688
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESCN1CC(CCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H27N5O5/c1-27-11-15(18-19(23)24-12-25-20(18)27)4-2-3-13-5-7-14(8-6-13)21(30)26-16(22(31)32)9-10-17(28)29/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H2,23,24,25)/t15?,16-/m0/s1
InChIKeyOYLXRORCRZZSRJ-LYKKTTPLSA-N
XLogP1.66
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[2-(2-amino-6-deuterio-4-oxo-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135949516
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947
(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
(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-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
(2S)-2-[[4-[3-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)sulfanyl]propyl]benzoyl]amino]pentanedioic acid
CID 135493624
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
(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
(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
(2S)-2-[[4-[4-[(2-amino-6-chloropyrimidin-4-yl)amino]butyl]benzoyl]amino]pentanedioic acid
CID 15747079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (CID 67940688) is (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is CN1CC(CCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2c(N)ncnc21.
What is the InChIKey of (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is OYLXRORCRZZSRJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-27-11-15(18-19(23)24-12-25-20(18)27)4-2-3-13-5-7-14(8-6-13)21(30)26-16(22(31)32)9-10-17(28)29/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H2,23,24,25)/t15?,16-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 441.49 g/mol, XLogP of 1.66, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(4-amino-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 67940688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).