2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide

C27H36N4O5S — CID 10578170

IUPAC2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN([35S](C)(=O)=O)c1ccccc12
InChIInChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1/i37+3
InChIKeyUMUPQWIGCOZEOY-KRTHATKOSA-N
MW531.58 g/mol
LogP1.77
Rot. Bonds8

About 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide

2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide (PubChem CID 10578170) has the molecular formula C27H36N4O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
PubChem CID10578170
Molecular FormulaC27H36N4O5S
Molecular Weight531.58 g/mol
Exact Mass531.24
IUPAC Name2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN([35S](C)(=O)=O)c1ccccc12
InChIInChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1/i37+3
InChIKeyUMUPQWIGCOZEOY-KRTHATKOSA-N
XLogP1.77
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
The IUPAC name of 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide (CID 10578170) is 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN([35S](C)(=O)=O)c1ccccc12.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
The InChIKey is UMUPQWIGCOZEOY-KRTHATKOSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1/i37+3.
What are the key properties of 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide?
2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide has a molecular weight of 531.58 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(2R)-1-(1-(35S)methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide is sourced from PubChem (CID 10578170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).