tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate

C31H39N3O6S — CID 139878594

About tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 139878594) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 139878594
• Molecular Formula: C31H39N3O6S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.26
• IUPAC Name: tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=Cc2ccccc2OCC1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
• InChI: InChI=1S/C31H39N3O6S/c1-30(2,3)40-29(36)32-25(20-22-13-18-39-27-12-8-5-9-23(27)19-22)28(35)33-16-14-31(15-17-33)21-34(41(4,37)38)26-11-7-6-10-24(26)31/h5-12,19,25H,13-18,20-21H2,1-4H3,(H,32,36)/t25-/m0/s1
• InChIKey: OJMGPJHAGIQDSE-VWLOTQADSA-N
• XLogP: 4.48
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate (CID 139878594) is tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1=Cc2ccccc2OCC1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is OJMGPJHAGIQDSE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-30(2,3)40-29(36)32-25(20-22-13-18-39-27-12-8-5-9-23(27)19-22)28(35)33-16-14-31(15-17-33)21-34(41(4,37)38)26-11-7-6-10-24(26)31/h5-12,19,25H,13-18,20-21H2,1-4H3,(H,32,36)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 581.74 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139878594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).