tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate

C32H43BrN4O7S — CID 67838164

About tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate

tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate (PubChem CID 67838164) has the molecular formula C32H43BrN4O7S and a molecular weight of 707.69 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate
• PubChem CID: 67838164
• Molecular Formula: C32H43BrN4O7S
• Molecular Weight: 707.69 g/mol
• Exact Mass: 706.20
• IUPAC Name: tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate
• SMILES: CC(C)(C)OC(=O)C(C)(CN)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(Br)cc12
• InChI: InChI=1S/C32H43BrN4O7S/c1-30(2,3)44-29(40)31(4,20-34)28(39)35-25(19-43-18-22-9-7-6-8-10-22)27(38)36-15-13-32(14-16-36)21-37(45(5,41)42)26-12-11-23(33)17-24(26)32/h6-12,17,25H,13-16,18-21,34H2,1-5H3,(H,35,39)/t25-,31?/m1/s1
• InChIKey: RUVILLIFPDLSNE-KZQYXEPFSA-N
• XLogP: 3.10
• TPSA: 148.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate?

The IUPAC name of tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate (CID 67838164) is tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate.

What is the SMILES notation for tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate?

The canonical SMILES for tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate is CC(C)(C)OC(=O)C(C)(CN)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(Br)cc12.

What is the InChIKey of tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate?

The InChIKey is RUVILLIFPDLSNE-KZQYXEPFSA-N. The full InChI is InChI=1S/C32H43BrN4O7S/c1-30(2,3)44-29(40)31(4,20-34)28(39)35-25(19-43-18-22-9-7-6-8-10-22)27(38)36-15-13-32(14-16-36)21-37(45(5,41)42)26-12-11-23(33)17-24(26)32/h6-12,17,25H,13-16,18-21,34H2,1-5H3,(H,35,39)/t25-,31?/m1/s1.

What are the key properties of tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate?

tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate has a molecular weight of 707.69 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(aminomethyl)-3-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 67838164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).