2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen

C26H28F2N2O7 — CID 159607086

About 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen

2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen (PubChem CID 159607086) has the molecular formula C26H28F2N2O7 and a molecular weight of 518.51 g/mol. Its IUPAC name is 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen
• PubChem CID: 159607086
• Molecular Formula: C26H28F2N2O7
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen
• SMILES: CC(C)(C(=O)O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.[H][H]
• InChI: InChI=1S/C26H26F2N2O7.H2/c1-24(2,23(34)35)21-10-14-9-16(4-5-18(14)30(21)12-17(32)13-31)29-22(33)25(7-8-25)15-3-6-19-20(11-15)37-26(27,28)36-19;/h3-6,9-11,17,31-32H,7-8,12-13H2,1-2H3,(H,29,33)(H,34,35);1H/t17-;/m1./s1
• InChIKey: MMFGGWVNZVUFJF-UNTBIKODSA-N
• XLogP: 3.59
• TPSA: 130.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen?

The IUPAC name of 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen (CID 159607086) is 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen.

What is the SMILES notation for 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen?

The canonical SMILES for 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen is CC(C)(C(=O)O)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.[H][H].

What is the InChIKey of 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen?

The InChIKey is MMFGGWVNZVUFJF-UNTBIKODSA-N. The full InChI is InChI=1S/C26H26F2N2O7.H2/c1-24(2,23(34)35)21-10-14-9-16(4-5-18(14)30(21)12-17(32)13-31)29-22(33)25(7-8-25)15-3-6-19-20(11-15)37-26(27,28)36-19;/h3-6,9-11,17,31-32H,7-8,12-13H2,1-2H3,(H,29,33)(H,34,35);1H/t17-;/m1./s1.

What are the key properties of 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen?

2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen has a molecular weight of 518.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-2-methylpropanoic acid;molecular hydrogen is sourced from PubChem (CID 159607086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).