(2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid

C22H27N7O5 — CID 171587025

About (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid

(2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid (PubChem CID 171587025) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
• PubChem CID: 171587025
• Molecular Formula: C22H27N7O5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.21
• IUPAC Name: (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid
• SMILES: CC(C)(C)NC(=O)CC[C@H](NC(=O)c1ccc(Cc2cc3c(=O)[nH]c(N)nc3[nH]2)nc1)C(=O)O
• InChI: InChI=1S/C22H27N7O5/c1-22(2,3)29-16(30)7-6-15(20(33)34)26-18(31)11-4-5-12(24-10-11)8-13-9-14-17(25-13)27-21(23)28-19(14)32/h4-5,9-10,15H,6-8H2,1-3H3,(H,26,31)(H,29,30)(H,33,34)(H4,23,25,27,28,32)/t15-/m0/s1
• InChIKey: IOZASQJWVBMJHE-HNNXBMFYSA-N
• XLogP: 0.70
• TPSA: 195.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid (CID 171587025) is (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid is CC(C)(C)NC(=O)CC[C@H](NC(=O)c1ccc(Cc2cc3c(=O)[nH]c(N)nc3[nH]2)nc1)C(=O)O.

What is the InChIKey of (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?

The InChIKey is IOZASQJWVBMJHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-22(2,3)29-16(30)7-6-15(20(33)34)26-18(31)11-4-5-12(24-10-11)8-13-9-14-17(25-13)27-21(23)28-19(14)32/h4-5,9-10,15H,6-8H2,1-3H3,(H,26,31)(H,29,30)(H,33,34)(H4,23,25,27,28,32)/t15-/m0/s1.

What are the key properties of (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid?

(2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid has a molecular weight of 469.50 g/mol, XLogP of 0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)methyl]pyridine-3-carbonyl]amino]-5-(tert-butylamino)-5-oxopentanoic acid is sourced from PubChem (CID 171587025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).