tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate

C28H32N4O5 — CID 140835129

About tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate (PubChem CID 140835129) has the molecular formula C28H32N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 140835129
• Molecular Formula: C28H32N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate
• SMILES: [2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@]4([2H])N(CCO)C(=O)OC(C)(C)C)no2)cc1[N+]#[C-]
• InChI: InChI=1S/C28H32N4O5/c1-17(2)35-24-13-10-18(16-22(24)29-6)26-30-25(31-37-26)21-9-7-8-20-19(21)11-12-23(20)32(14-15-33)27(34)36-28(3,4)5/h7-10,13,16-17,23,33H,11-12,14-15H2,1-5H3/t23-/m0/s1/i17D,23D
• InChIKey: GWXUFMXUKFGEDZ-OXRXWETDSA-N
• XLogP: 5.96
• TPSA: 102.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate (CID 140835129) is tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate is [2H]C(C)(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@]4([2H])N(CCO)C(=O)OC(C)(C)C)no2)cc1[N+]#[C-].

What is the InChIKey of tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is GWXUFMXUKFGEDZ-OXRXWETDSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17(2)35-24-13-10-18(16-22(24)29-6)26-30-25(31-37-26)21-9-7-8-20-19(21)11-12-23(20)32(14-15-33)27(34)36-28(3,4)5/h7-10,13,16-17,23,33H,11-12,14-15H2,1-5H3/t23-/m0/s1/i17D,23D.

What are the key properties of tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 506.60 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-deuterio-4-[5-[4-(2-deuteriopropan-2-yloxy)-3-isocyanophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-yl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 140835129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).