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

C28H44F2N2O7 — CID 159895394

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

N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159895394) has the molecular formula C28H44F2N2O7 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]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,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159895394
• Molecular Formula: C28H44F2N2O7
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.31
• IUPAC Name: N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)[C@@H](O)[C@@H](O)CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C28H32F2N2O7.6H2/c1-26(2,3)23-11-15-10-17(5-6-18(15)32(23)13-19(34)24(36)20(35)14-33)31-25(37)27(8-9-27)16-4-7-21-22(12-16)39-28(29,30)38-21;;;;;;/h4-7,10-12,19-20,24,33-36H,8-9,13-14H2,1-3H3,(H,31,37);6*1H/t19-,20+,24-;;;;;;/m1....../s1
• InChIKey: NVGVZWUSJPVGTC-YWQLBYAWSA-N
• XLogP: 4.48
• TPSA: 133.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]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,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 159895394) is N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]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,3R,4S)-2,3,4,5-tetrahydroxypentyl]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,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)[C@@H](O)[C@@H](O)CO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is NVGVZWUSJPVGTC-YWQLBYAWSA-N. The full InChI is InChI=1S/C28H32F2N2O7.6H2/c1-26(2,3)23-11-15-10-17(5-6-18(15)32(23)13-19(34)24(36)20(35)14-33)31-25(37)27(8-9-27)16-4-7-21-22(12-16)39-28(29,30)38-21;;;;;;/h4-7,10-12,19-20,24,33-36H,8-9,13-14H2,1-3H3,(H,31,37);6*1H/t19-,20+,24-;;;;;;/m1....../s1.

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

N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 558.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159895394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).