tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H36N4O4 — CID 67380260

About tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67380260) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 67380260
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC1C2CN(C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)C1CN2C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H36N4O4/c1-15-19-14-30(24(33)34-26(5,6)7)20(15)13-29(19)23(32)21(25(2,3)4)28-22(31)18-12-16-10-8-9-11-17(16)27-18/h8-12,15,19-21,27H,13-14H2,1-7H3,(H,28,31)/t15?,19?,20?,21-/m1/s1
• InChIKey: UVVYWLDOSDMJMR-NXOXFYFCSA-N
• XLogP: 3.78
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67380260) is tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC1C2CN(C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)C1CN2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UVVYWLDOSDMJMR-NXOXFYFCSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-15-19-14-30(24(33)34-26(5,6)7)20(15)13-29(19)23(32)21(25(2,3)4)28-22(31)18-12-16-10-8-9-11-17(16)27-18/h8-12,15,19-21,27H,13-14H2,1-7H3,(H,28,31)/t15?,19?,20?,21-/m1/s1.

What are the key properties of tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67380260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).