N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C30H32F2N4O7S — CID 59129477

About N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-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-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129477) has the molecular formula C30H32F2N4O7S and a molecular weight of 630.67 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-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-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 59129477
• Molecular Formula: C30H32F2N4O7S
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.20
• IUPAC Name: N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: Cc1oncc1S(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C30H32F2N4O7S/c1-17-25(15-33-43-17)44(39,40)34-14-21(37)16-36-22-7-6-20(11-18(22)12-26(36)28(2,3)4)35-27(38)29(9-10-29)19-5-8-23-24(13-19)42-30(31,32)41-23/h5-8,11-13,15,21,34,37H,9-10,14,16H2,1-4H3,(H,35,38)/t21-/m0/s1
• InChIKey: HZJXYVILSNTWEQ-NRFANRHFSA-N
• XLogP: 4.57
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	4.57
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)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-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-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129477) is N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-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-[(5-methyl-1,2-oxazol-4-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-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1oncc1S(=O)(=O)NC[C@H](O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.

What is the InChIKey of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is HZJXYVILSNTWEQ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32F2N4O7S/c1-17-25(15-33-43-17)44(39,40)34-14-21(37)16-36-22-7-6-20(11-18(22)12-26(36)28(2,3)4)35-27(38)29(9-10-29)19-5-8-23-24(13-19)42-30(31,32)41-23/h5-8,11-13,15,21,34,37H,9-10,14,16H2,1-4H3,(H,35,38)/t21-/m0/s1.

What are the key properties of N-[2-tert-butyl-1-[(2R)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-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-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 630.67 g/mol, XLogP of 4.57, 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)-2-hydroxy-3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).