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

C32H43BrN4O7S — CID 22875133

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

tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 22875133) has the molecular formula C32H43BrN4O7S and a molecular weight of 707.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 22875133
• Molecular Formula: C32H43BrN4O7S
• Molecular Weight: 707.69 g/mol
• Exact Mass: 706.20
• IUPAC Name: tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)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)35-31(4,5)28(39)34-25(20-43-19-22-10-8-7-9-11-22)27(38)36-16-14-32(15-17-36)21-37(45(6,41)42)26-13-12-23(33)18-24(26)32/h7-13,18,25H,14-17,19-21H2,1-6H3,(H,34,39)(H,35,40)/t25-/m1/s1
• InChIKey: GVQDOSASJPKQEZ-RUZDIDTESA-N
• XLogP: 4.09
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 22875133) is tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)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 N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?

The InChIKey is GVQDOSASJPKQEZ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H43BrN4O7S/c1-30(2,3)44-29(40)35-31(4,5)28(39)34-25(20-43-19-22-10-8-7-9-11-22)27(38)36-16-14-32(15-17-36)21-37(45(6,41)42)26-13-12-23(33)18-24(26)32/h7-13,18,25H,14-17,19-21H2,1-6H3,(H,34,39)(H,35,40)/t25-/m1/s1.

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

tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 707.69 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2R)-1-(5-bromo-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 22875133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).