(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C₄₃H₄₂F₄N₄O₇ — CID 156788195

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788195) has the molecular formula C₄₃H₄₂F₄N₄O₇ and a molecular weight of 802.82 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 156788195
• Molecular Formula: C₄₃H₄₂F₄N₄O₇
• Molecular Weight: 802.82 g/mol
• Exact Mass: 802.30
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN(C)[C@@H]4CCC[C@H]4O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C43H42F4N4O7/c1-22-26(8-4-10-28(22)39-48-30-16-24(20-50(3)32-12-6-14-34(32)52)35(57-42(44)45)18-37(30)55-39)27-9-5-11-29(23(27)2)40-49-31-17-25(21-51-15-7-13-33(51)41(53)54)36(58-43(46)47)19-38(31)56-40/h4-5,8-11,16-19,32-34,42-43,52H,6-7,12-15,20-21H2,1-3H3,(H,53,54)/t32-,33+,34-/m1/s1
• InChIKey: DKVVYOCIDORYHJ-OUYGKKDFSA-N
• XLogP: 9.18
• TPSA: 134.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.82
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788195) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN(C)[C@@H]4CCC[C@H]4O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is DKVVYOCIDORYHJ-OUYGKKDFSA-N. The full InChI is InChI=1S/C43H42F4N4O7/c1-22-26(8-4-10-28(22)39-48-30-16-24(20-50(3)32-12-6-14-34(32)52)35(57-42(44)45)18-37(30)55-39)27-9-5-11-29(23(27)2)40-49-31-17-25(21-51-15-7-13-33(51)41(53)54)36(58-43(46)47)19-38(31)56-40/h4-5,8-11,16-19,32-34,42-43,52H,6-7,12-15,20-21H2,1-3H3,(H,53,54)/t32-,33+,34-/m1/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 802.82 g/mol, XLogP of 9.18, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156788195 — identifiers, structure, computed properties (public domain)

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