N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide

C29H42N4O6S2 — CID 70094328

About N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide

N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide (PubChem CID 70094328) has the molecular formula C29H42N4O6S2 and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide
• PubChem CID: 70094328
• Molecular Formula: C29H42N4O6S2
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.25
• IUPAC Name: N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide
• SMILES: CC(C)(N)[C@@H](CC(OCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)NS(C)(=O)=O
• InChI: InChI=1S/C29H42N4O6S2/c1-28(2,30)26(31-40(3,35)36)20-25(39-19-14-22-10-6-5-7-11-22)27(34)32-17-15-29(16-18-32)21-33(41(4,37)38)24-13-9-8-12-23(24)29/h5-13,25-26,31H,14-21,30H2,1-4H3/t25?,26-/m1/s1
• InChIKey: YDJHDFKMFNJHJK-FXDYGKIASA-N
• XLogP: 2.00
• TPSA: 139.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide?

The IUPAC name of N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide (CID 70094328) is N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide?

The canonical SMILES for N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide is CC(C)(N)[C@@H](CC(OCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)NS(C)(=O)=O.

What is the InChIKey of N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide?

The InChIKey is YDJHDFKMFNJHJK-FXDYGKIASA-N. The full InChI is InChI=1S/C29H42N4O6S2/c1-28(2,30)26(31-40(3,35)36)20-25(39-19-14-22-10-6-5-7-11-22)27(34)32-17-15-29(16-18-32)21-33(41(4,37)38)24-13-9-8-12-23(24)29/h5-13,25-26,31H,14-21,30H2,1-4H3/t25?,26-/m1/s1.

What are the key properties of N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide?

N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide has a molecular weight of 606.81 g/mol, XLogP of 2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-2-amino-2-methyl-6-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-6-oxo-5-(2-phenylethoxy)hexan-3-yl]methanesulfonamide is sourced from PubChem (CID 70094328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).