tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate

C24H33N7O6 — CID 118953340

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate (PubChem CID 118953340) has the molecular formula C24H33N7O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
• PubChem CID: 118953340
• Molecular Formula: C24H33N7O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.25
• IUPAC Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1C(=O)NCc1nn[nH]n1
• InChI: InChI=1S/C24H33N7O6/c1-23(2,3)36-19(32)12-15(26-22(35)37-24(4,5)6)21(34)31-16-10-8-7-9-14(16)11-17(31)20(33)25-13-18-27-29-30-28-18/h7-10,15,17H,11-13H2,1-6H3,(H,25,33)(H,26,35)(H,27,28,29,30)
• InChIKey: OEENFRKBUZQNBS-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 168.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate?

The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate (CID 118953340) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate.

What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate?

The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate is CC(C)(C)OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1C(=O)NCc1nn[nH]n1.

What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate?

The InChIKey is OEENFRKBUZQNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O6/c1-23(2,3)36-19(32)12-15(26-22(35)37-24(4,5)6)21(34)31-16-10-8-7-9-14(16)11-17(31)20(33)25-13-18-27-29-30-28-18/h7-10,15,17H,11-13H2,1-6H3,(H,25,33)(H,26,35)(H,27,28,29,30).

What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate?

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 515.57 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 118953340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).