N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C30H33F2N5O6S — CID 59129227

About N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129227) has the molecular formula C30H33F2N5O6S and a molecular weight of 629.69 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]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)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 59129227
• Molecular Formula: C30H33F2N5O6S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.21
• IUPAC Name: N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: Cc1ncc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)[nH]1
• InChI: InChI=1S/C30H33F2N5O6S/c1-17-33-15-26(35-17)44(40,41)34-14-21(38)16-37-22-7-6-20(11-18(22)12-25(37)28(2,3)4)36-27(39)29(9-10-29)19-5-8-23-24(13-19)43-30(31,32)42-23/h5-8,11-13,15,21,34,38H,9-10,14,16H2,1-4H3,(H,33,35)(H,36,39)/t21-/m0/s1
• InChIKey: AATBMDIOPVGHST-NRFANRHFSA-N
• XLogP: 4.30
• TPSA: 147.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]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)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129227) is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]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)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]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)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1ncc(S(=O)(=O)NC[C@H](O)Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)[nH]1.

What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is AATBMDIOPVGHST-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33F2N5O6S/c1-17-33-15-26(35-17)44(40,41)34-14-21(38)16-37-22-7-6-20(11-18(22)12-25(37)28(2,3)4)36-27(39)29(9-10-29)19-5-8-23-24(13-19)43-30(31,32)42-23/h5-8,11-13,15,21,34,38H,9-10,14,16H2,1-4H3,(H,33,35)(H,36,39)/t21-/m0/s1.

What are the key properties of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 629.69 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).