(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C33H34N4O4 — CID 58286596

About (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286596) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• PubChem CID: 58286596
• Molecular Formula: C33H34N4O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.26
• IUPAC Name: (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• SMILES: CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(Oc2ccccc2)cn1
• InChI: InChI=1S/C33H34N4O4/c1-33(2,3)26(17-30(38)29-15-21-9-7-8-12-27(21)35-29)31(39)36-19-23-16-22(36)20-37(23)32(40)28-14-13-25(18-34-28)41-24-10-5-4-6-11-24/h4-15,18,22-23,26,35H,16-17,19-20H2,1-3H3/t22-,23-,26+/m0/s1
• InChIKey: IBZVURZKBPKPHD-JCYRPKCISA-N
• XLogP: 5.72
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286596) is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(Oc2ccccc2)cn1.

What is the InChIKey of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The InChIKey is IBZVURZKBPKPHD-JCYRPKCISA-N. The full InChI is InChI=1S/C33H34N4O4/c1-33(2,3)26(17-30(38)29-15-21-9-7-8-12-27(21)35-29)31(39)36-19-23-16-22(36)20-37(23)32(40)28-14-13-25(18-34-28)41-24-10-5-4-6-11-24/h4-15,18,22-23,26,35H,16-17,19-20H2,1-3H3/t22-,23-,26+/m0/s1.

What are the key properties of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 550.66 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-(5-phenoxypyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).