4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid

C21H27N7O6 — CID 130276110

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (PubChem CID 130276110) has the molecular formula C21H27N7O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• PubChem CID: 130276110
• Molecular Formula: C21H27N7O6
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.20
• IUPAC Name: 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1c2ncccc2CC1C(=O)NCc1cn[nH]n1
• InChI: InChI=1S/C21H27N7O6/c1-21(2,3)34-20(33)25-14(6-7-16(29)30)19(32)28-15(9-12-5-4-8-22-17(12)28)18(31)23-10-13-11-24-27-26-13/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3,(H,23,31)(H,25,33)(H,29,30)(H,24,26,27)
• InChIKey: FESGQGZCMUCKMO-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 179.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid (CID 130276110) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid.

What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1c2ncccc2CC1C(=O)NCc1cn[nH]n1.

What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

The InChIKey is FESGQGZCMUCKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O6/c1-21(2,3)34-20(33)25-14(6-7-16(29)30)19(32)28-15(9-12-5-4-8-22-17(12)28)18(31)23-10-13-11-24-27-26-13/h4-5,8,11,14-15H,6-7,9-10H2,1-3H3,(H,23,31)(H,25,33)(H,29,30)(H,24,26,27).

What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid?

4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid has a molecular weight of 473.49 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid is sourced from PubChem (CID 130276110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).