2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid

C61H79N7O11S2 — CID 158370342

IUPAC2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid
SMILESC.COOSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.CS(=O)(=O)O.O=C(NC(Cc1ccc2ccccc2c1)C(=O)NC(CO)Cc1ccc2ccccc2c1)C1CCNCC1
InChIInChI=1S/C32H35N3O3.C27H36N4O5S.CH4O3S.CH4/c36-21-29(19-22-9-11-24-5-1-3-7-27(24)17-22)34-32(38)30(35-31(37)26-13-15-33-16-14-26)20-23-10-12-25-6-2-4-8-28(25)18-23;1-26(2,28)25(33)29-22(18-35-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37-36-34-3)23-12-8-7-11-21(23)27;1-5(2,3)4;/h1-12,17-18,26,29-30,33,36H,13-16,19-21H2,(H,34,38)(H,35,37);4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4);1H4
InChIKeyLJDZBHKYWDVHQB-UHFFFAOYSA-N
MW1150.47 g/mol
LogP6.83
Rot. Bonds19

About 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid

2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid (PubChem CID 158370342) has the molecular formula C61H79N7O11S2 and a molecular weight of 1150.47 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid.

Molecular Properties

Compound Name2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid
PubChem CID158370342
Molecular FormulaC61H79N7O11S2
Molecular Weight1150.47 g/mol
Exact Mass1149.53
IUPAC Name2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid
SMILESC.COOSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.CS(=O)(=O)O.O=C(NC(Cc1ccc2ccccc2c1)C(=O)NC(CO)Cc1ccc2ccccc2c1)C1CCNCC1
InChIInChI=1S/C32H35N3O3.C27H36N4O5S.CH4O3S.CH4/c36-21-29(19-22-9-11-24-5-1-3-7-27(24)17-22)34-32(38)30(35-31(37)26-13-15-33-16-14-26)20-23-10-12-25-6-2-4-8-28(25)18-23;1-26(2,28)25(33)29-22(18-35-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37-36-34-3)23-12-8-7-11-21(23)27;1-5(2,3)4;/h1-12,17-18,26,29-30,33,36H,13-16,19-21H2,(H,34,38)(H,35,37);4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4);1H4
InChIKeyLJDZBHKYWDVHQB-UHFFFAOYSA-N
XLogP6.83
TPSA251.19 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001150.47
LogP ≤ 56.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid?
The IUPAC name of 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid (CID 158370342) is 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid.
What is the SMILES notation for 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid?
The canonical SMILES for 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid is C.COOSN1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21.CS(=O)(=O)O.O=C(NC(Cc1ccc2ccccc2c1)C(=O)NC(CO)Cc1ccc2ccccc2c1)C1CCNCC1.
What is the InChIKey of 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid?
The InChIKey is LJDZBHKYWDVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3.C27H36N4O5S.CH4O3S.CH4/c36-21-29(19-22-9-11-24-5-1-3-7-27(24)17-22)34-32(38)30(35-31(37)26-13-15-33-16-14-26)20-23-10-12-25-6-2-4-8-28(25)18-23;1-26(2,28)25(33)29-22(18-35-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37-36-34-3)23-12-8-7-11-21(23)27;1-5(2,3)4;/h1-12,17-18,26,29-30,33,36H,13-16,19-21H2,(H,34,38)(H,35,37);4-12,22H,13-19,28H2,1-3H3,(H,29,33);1H3,(H,2,3,4);1H4.
What are the key properties of 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid?
2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid has a molecular weight of 1150.47 g/mol, XLogP of 6.83, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[1-(1-methylperoxysulfanylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;N-[1-[(1-hydroxy-3-naphthalen-2-ylpropan-2-yl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide;methane;methanesulfonic acid is sourced from PubChem (CID 158370342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).