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

C34H36N4O5 — CID 58286593

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

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286593) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
• PubChem CID: 58286593
• Molecular Formula: C34H36N4O5
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.27
• IUPAC Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-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(-c2ccccc2OCO)cn1
• InChI: InChI=1S/C34H36N4O5/c1-34(2,3)26(16-30(40)29-14-21-8-4-6-10-27(21)36-29)32(41)37-18-24-15-23(37)19-38(24)33(42)28-13-12-22(17-35-28)25-9-5-7-11-31(25)43-20-39/h4-14,17,23-24,26,36,39H,15-16,18-20H2,1-3H3/t23-,24-,26+/m0/s1
• InChIKey: AZSUUGNXVLFCEP-KYPHJKQUSA-N
• XLogP: 4.92
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286593) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

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

The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-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(-c2ccccc2OCO)cn1.

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

The InChIKey is AZSUUGNXVLFCEP-KYPHJKQUSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-34(2,3)26(16-30(40)29-14-21-8-4-6-10-27(21)36-29)32(41)37-18-24-15-23(37)19-38(24)33(42)28-13-12-22(17-35-28)25-9-5-7-11-31(25)43-20-39/h4-14,17,23-24,26,36,39H,15-16,18-20H2,1-3H3/t23-,24-,26+/m0/s1.

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

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 580.69 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-[2-(hydroxymethoxy)phenyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).