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

C42H39F4N5O7 — CID 157021421

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CNC[C@@H]4CCC(=O)N4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C42H39F4N5O7/c1-21-26(6-3-8-28(21)38-49-30-14-23(18-47-19-25-11-12-37(52)48-25)33(57-41(43)44)16-35(30)55-38)27-7-4-9-29(22(27)2)39-50-31-15-24(20-51-13-5-10-32(51)40(53)54)34(58-42(45)46)17-36(31)56-39/h3-4,6-9,14-17,25,32,41-42,47H,5,10-13,18-20H2,1-2H3,(H,48,52)(H,53,54)/t25-,32-/m0/s1
InChIKeyLXLBHOPFNJTVBW-UKJJDJLKSA-N
MW801.79 g/mol
LogP8.21
Rot. Bonds14

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 157021421) has the molecular formula C42H39F4N5O7 and a molecular weight of 801.79 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID157021421
Molecular FormulaC42H39F4N5O7
Molecular Weight801.79 g/mol
Exact Mass801.28
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CNC[C@@H]4CCC(=O)N4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C42H39F4N5O7/c1-21-26(6-3-8-28(21)38-49-30-14-23(18-47-19-25-11-12-37(52)48-25)33(57-41(43)44)16-35(30)55-38)27-7-4-9-29(22(27)2)39-50-31-15-24(20-51-13-5-10-32(51)40(53)54)34(58-42(45)46)17-36(31)56-39/h3-4,6-9,14-17,25,32,41-42,47H,5,10-13,18-20H2,1-2H3,(H,48,52)(H,53,54)/t25-,32-/m0/s1
InChIKeyLXLBHOPFNJTVBW-UKJJDJLKSA-N
XLogP8.21
TPSA152.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.79
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 157021421) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]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-[[[(2S)-5-oxopyrrolidin-2-yl]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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CNC[C@@H]4CCC(=O)N4)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-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LXLBHOPFNJTVBW-UKJJDJLKSA-N. The full InChI is InChI=1S/C42H39F4N5O7/c1-21-26(6-3-8-28(21)38-49-30-14-23(18-47-19-25-11-12-37(52)48-25)33(57-41(43)44)16-35(30)55-38)27-7-4-9-29(22(27)2)39-50-31-15-24(20-51-13-5-10-32(51)40(53)54)34(58-42(45)46)17-36(31)56-39/h3-4,6-9,14-17,25,32,41-42,47H,5,10-13,18-20H2,1-2H3,(H,48,52)(H,53,54)/t25-,32-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(2S)-5-oxopyrrolidin-2-yl]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-[[[(2S)-5-oxopyrrolidin-2-yl]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 801.79 g/mol, XLogP of 8.21, 14 rotatable bonds, 3 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-[[[(2S)-5-oxopyrrolidin-2-yl]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 157021421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).