(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

C32H44N6O7S — CID 170408622

About (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide

(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (PubChem CID 170408622) has the molecular formula C32H44N6O7S and a molecular weight of 656.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 170408622
• Molecular Formula: C32H44N6O7S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.30
• IUPAC Name: (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
• SMILES: CC(C)(NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
• InChI: InChI=1S/C32H44N6O7S/c1-31(2,36-28(40)24(33)13-14-27(34)39)30(42)35-25(20-45-19-22-9-5-4-6-10-22)29(41)37-17-15-32(16-18-37)21-38(46(3,43)44)26-12-8-7-11-23(26)32/h4-12,24-25H,13-21,33H2,1-3H3,(H2,34,39)(H,35,42)(H,36,40)/t24-,25+/m0/s1
• InChIKey: ZZUDTIXHTAMSKN-LOSJGSFVSA-N
• XLogP: 0.52
• TPSA: 194.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide (CID 170408622) is (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide.

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

The canonical SMILES for (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is CC(C)(NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.

What is the InChIKey of (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide?

The InChIKey is ZZUDTIXHTAMSKN-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H44N6O7S/c1-31(2,36-28(40)24(33)13-14-27(34)39)30(42)35-25(20-45-19-22-9-5-4-6-10-22)29(41)37-17-15-32(16-18-37)21-38(46(3,43)44)26-12-8-7-11-23(26)32/h4-12,24-25H,13-21,33H2,1-3H3,(H2,34,39)(H,35,42)(H,36,40)/t24-,25+/m0/s1.

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

(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide has a molecular weight of 656.81 g/mol, XLogP of 0.52, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 170408622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).