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

C31H35F2N5O6S — CID 59129462

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

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 (PubChem CID 59129462) has the molecular formula C31H35F2N5O6S and a molecular weight of 643.71 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 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
• PubChem CID: 59129462
• Molecular Formula: C31H35F2N5O6S
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.23
• 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
• 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
• InChI: InChI=1S/C31H35F2N5O6S/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)/t22-/m0/s1
• InChIKey: UMQNNAGYXVOFNF-QFIPXVFZSA-N
• XLogP: 4.31
• 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	643.71
LogP ≤ 5	4.31
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?

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 (CID 59129462) 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.

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?

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 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.

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?

The InChIKey is UMQNNAGYXVOFNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35F2N5O6S/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)/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?

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 has a molecular weight of 643.71 g/mol, XLogP of 4.31, 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 is sourced from PubChem (CID 59129462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).