N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

C31H39F2N5O6S — CID 159672635

About N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159672635) has the molecular formula C31H39F2N5O6S and a molecular weight of 647.75 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159672635
• Molecular Formula: C31H39F2N5O6S
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.26
• IUPAC Name: N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: Cc1nc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cn1C.[H][H].[H][H]
• InChI: InChI=1S/C31H35F2N5O6S.2H2/c1-18-35-27(17-37(18)5)45(41,42)34-15-22(39)16-38-23-8-7-21(12-19(23)13-26(38)29(2,3)4)36-28(40)30(10-11-30)20-6-9-24-25(14-20)44-31(32,33)43-24;;/h6-9,12-14,17,22,34,39H,10-11,15-16H2,1-5H3,(H,36,40);2*1H/t22-;;/m0../s1
• InChIKey: MUEPZXQDMULQBA-IKXQUJFKSA-N
• XLogP: 4.80
• TPSA: 136.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 159672635) is N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is Cc1nc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cn1C.[H][H].[H][H].

What is the InChIKey of N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is MUEPZXQDMULQBA-IKXQUJFKSA-N. The full InChI is InChI=1S/C31H35F2N5O6S.2H2/c1-18-35-27(17-37(18)5)45(41,42)34-15-22(39)16-38-23-8-7-21(12-19(23)13-26(38)29(2,3)4)36-28(40)30(10-11-30)20-6-9-24-25(14-20)44-31(32,33)43-24;;/h6-9,12-14,17,22,34,39H,10-11,15-16H2,1-5H3,(H,36,40);2*1H/t22-;;/m0../s1.

What are the key properties of N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?

N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 647.75 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2R)-3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-2-hydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159672635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).