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

C43H42F4N4O7 — CID 155038533

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

methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 155038533) has the molecular formula C43H42F4N4O7 and a molecular weight of 802.82 g/mol. Its IUPAC name is methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 155038533
• Molecular Formula: C43H42F4N4O7
• Molecular Weight: 802.82 g/mol
• Exact Mass: 802.30
• IUPAC Name: methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN[C@@H]7CCC[C@@H]7O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F
• InChI: InChI=1S/C43H42F4N4O7/c1-22-26(8-4-10-28(22)39-49-31-16-24(20-48-30-12-6-14-34(30)52)35(57-42(44)45)18-37(31)55-39)27-9-5-11-29(23(27)2)40-50-32-17-25(36(58-43(46)47)19-38(32)56-40)21-51-15-7-13-33(51)41(53)54-3/h4-5,8-11,16-19,30,33-34,42-43,48,52H,6-7,12-15,20-21H2,1-3H3/t30-,33+,34+/m1/s1
• InChIKey: COHJCXWESGMQEK-RDKKHIPBSA-N
• XLogP: 8.93
• TPSA: 132.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.82
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 155038533) is methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN[C@@H]7CCC[C@@H]7O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F.

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

The InChIKey is COHJCXWESGMQEK-RDKKHIPBSA-N. The full InChI is InChI=1S/C43H42F4N4O7/c1-22-26(8-4-10-28(22)39-49-31-16-24(20-48-30-12-6-14-34(30)52)35(57-42(44)45)18-37(31)55-39)27-9-5-11-29(23(27)2)40-50-32-17-25(36(58-43(46)47)19-38(32)56-40)21-51-15-7-13-33(51)41(53)54-3/h4-5,8-11,16-19,30,33-34,42-43,48,52H,6-7,12-15,20-21H2,1-3H3/t30-,33+,34+/m1/s1.

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

methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 802.82 g/mol, XLogP of 8.93, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155038533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).