tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate

C33H45N3O4 — CID 67612703

About tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 67612703) has the molecular formula C33H45N3O4 and a molecular weight of 547.74 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 67612703
• Molecular Formula: C33H45N3O4
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.34
• IUPAC Name: tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1
• InChI: InChI=1S/C33H45N3O4/c1-31(2,3)40-30(39)35-32(4,5)29(38)34-27(17-11-14-24-12-7-6-8-13-24)28(37)36-22-20-33(21-23-36)19-18-25-15-9-10-16-26(25)33/h6-10,12-13,15-16,27H,11,14,17-23H2,1-5H3,(H,34,38)(H,35,39)/t27-/m1/s1
• InChIKey: PITKSURJYYWRNF-HHHXNRCGSA-N
• XLogP: 5.30
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate (CID 67612703) is tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1.

What is the InChIKey of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is PITKSURJYYWRNF-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H45N3O4/c1-31(2,3)40-30(39)35-32(4,5)29(38)34-27(17-11-14-24-12-7-6-8-13-24)28(37)36-22-20-33(21-23-36)19-18-25-15-9-10-16-26(25)33/h6-10,12-13,15-16,27H,11,14,17-23H2,1-5H3,(H,34,38)(H,35,39)/t27-/m1/s1.

What are the key properties of tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 547.74 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 67612703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).