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

C20H22N6O6 — CID 135567163

IUPAC(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
InChIKeyUFNWIIALSMNORN-AWEZNQCLSA-N
MW442.43 g/mol
LogP0.54
Rot. Bonds10

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

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135567163) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
PubChem CID135567163
Molecular FormulaC20H22N6O6
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
SMILESNc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
InChIKeyUFNWIIALSMNORN-AWEZNQCLSA-N
XLogP0.54
TPSA203.29 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 50.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid (CID 135567163) is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is UFNWIIALSMNORN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 442.43 g/mol, XLogP of 0.54, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135567163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).