(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid

C20H21N9O4 — CID 23585924

IUPAC(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid
SMILESNC1=NC2N=CC(CCc3ccc(C(=O)N[C@@H](CCC4N=NN=N4)C(=O)O)cc3)=C2C(=O)N1
InChIInChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13-14,16H,3,6-8H2,(H,23,30)(H,32,33)(H3,21,24,25,31)/t13-,16?/m0/s1
InChIKeyKLEMEIYUQLUXTB-KNVGNIICSA-N
MW451.45 g/mol
LogP0.89
Rot. Bonds9

About (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid (PubChem CID 23585924) has the molecular formula C20H21N9O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid
PubChem CID23585924
Molecular FormulaC20H21N9O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid
SMILESNC1=NC2N=CC(CCc3ccc(C(=O)N[C@@H](CCC4N=NN=N4)C(=O)O)cc3)=C2C(=O)N1
InChIInChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13-14,16H,3,6-8H2,(H,23,30)(H,32,33)(H3,21,24,25,31)/t13-,16?/m0/s1
InChIKeyKLEMEIYUQLUXTB-KNVGNIICSA-N
XLogP0.89
TPSA195.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid with MolForge

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Related Compounds

disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
CID 171360034
(2S)-2-[[4-[2-[(4aS,6R)-2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic acid
CID 136744459
2-[[4-[2-(2-amino-4-oxo-4a,5,6,7-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 146160285
(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
CID 67828467
2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 136955165
(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
CID 154730508
CID 154730508
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-[[4-[(2-amino-4-hydroxy-1,4-dihydropteridin-6-yl)methylamino]benzoyl]amino]-5-oxohexanoic acid
CID 171621327
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioic acid
CID 135758947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid (CID 23585924) is (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid is NC1=NC2N=CC(CCc3ccc(C(=O)N[C@@H](CCC4N=NN=N4)C(=O)O)cc3)=C2C(=O)N1.
What is the InChIKey of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid?
The InChIKey is KLEMEIYUQLUXTB-KNVGNIICSA-N. The full InChI is InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13-14,16H,3,6-8H2,(H,23,30)(H,32,33)(H3,21,24,25,31)/t13-,16?/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid?
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid has a molecular weight of 451.45 g/mol, XLogP of 0.89, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 23585924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).