2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid

C29H36F2N4O7S — CID 175741174

IUPAC2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid
SMILESO=CO.[2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2cc(F)c(F)cc23)c([2H])c1[2H]
InChIInChI=1S/C28H34F2N4O5S.CH2O2/c1-27(2,31)26(36)32-23(17-39-16-19-7-5-4-6-8-19)25(15-35)33-11-9-28(10-12-33)18-34(40(3,37)38)24-14-22(30)21(29)13-20(24)28;2-1-3/h4-8,13-14,23H,9-12,16-18,31H2,1-3H3,(H,32,36);1H,(H,2,3)/t23-;/m0./s1/i4D,5D,6D,7D,8D,16D2;
InChIKeyWIMSGKBUDVVVDK-USNJKVEJSA-N
MW629.73 g/mol
LogP1.93
Rot. Bonds9

About 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid

2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid (PubChem CID 175741174) has the molecular formula C29H36F2N4O7S and a molecular weight of 629.73 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid
PubChem CID175741174
Molecular FormulaC29H36F2N4O7S
Molecular Weight629.73 g/mol
Exact Mass629.27
IUPAC Name2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid
SMILESO=CO.[2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2cc(F)c(F)cc23)c([2H])c1[2H]
InChIInChI=1S/C28H34F2N4O5S.CH2O2/c1-27(2,31)26(36)32-23(17-39-16-19-7-5-4-6-8-19)25(15-35)33-11-9-28(10-12-33)18-34(40(3,37)38)24-14-22(30)21(29)13-20(24)28;2-1-3/h4-8,13-14,23H,9-12,16-18,31H2,1-3H3,(H,32,36);1H,(H,2,3)/t23-;/m0./s1/i4D,5D,6D,7D,8D,16D2;
InChIKeyWIMSGKBUDVVVDK-USNJKVEJSA-N
XLogP1.93
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid?
The IUPAC name of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid (CID 175741174) is 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid.
What is the SMILES notation for 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid?
The canonical SMILES for 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid is O=CO.[2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2cc(F)c(F)cc23)c([2H])c1[2H].
What is the InChIKey of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid?
The InChIKey is WIMSGKBUDVVVDK-USNJKVEJSA-N. The full InChI is InChI=1S/C28H34F2N4O5S.CH2O2/c1-27(2,31)26(36)32-23(17-39-16-19-7-5-4-6-8-19)25(15-35)33-11-9-28(10-12-33)18-34(40(3,37)38)24-14-22(30)21(29)13-20(24)28;2-1-3/h4-8,13-14,23H,9-12,16-18,31H2,1-3H3,(H,32,36);1H,(H,2,3)/t23-;/m0./s1/i4D,5D,6D,7D,8D,16D2;.
What are the key properties of 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid?
2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid has a molecular weight of 629.73 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(5,6-difluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;formic acid is sourced from PubChem (CID 175741174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).