(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C43H40F4N4O6 — CID 155038479

IUPAC(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4C5CCC4CC5)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C43H40F4N4O6/c1-22-28(6-3-8-30(22)39-48-32-16-24(20-50-15-5-10-34(50)41(52)53)35(56-42(44)45)18-37(32)54-39)29-7-4-9-31(23(29)2)40-49-33-17-25(21-51-26-11-12-27(51)14-13-26)36(57-43(46)47)19-38(33)55-40/h3-4,6-9,16-19,26-27,34,42-43H,5,10-15,20-21H2,1-2H3,(H,52,53)/t26?,27?,34-/m0/s1
InChIKeyRFOINCYITLNFEO-ZKMANVEGSA-N
MW784.81 g/mol
LogP9.97
Rot. Bonds12

About (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038479) has the molecular formula C43H40F4N4O6 and a molecular weight of 784.81 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038479
Molecular FormulaC43H40F4N4O6
Molecular Weight784.81 g/mol
Exact Mass784.29
IUPAC Name(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4C5CCC4CC5)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C43H40F4N4O6/c1-22-28(6-3-8-30(22)39-48-32-16-24(20-50-15-5-10-34(50)41(52)53)35(56-42(44)45)18-37(32)54-39)29-7-4-9-31(23(29)2)40-49-33-17-25(21-51-26-11-12-27(51)14-13-26)36(57-43(46)47)19-38(33)55-40/h3-4,6-9,16-19,26-27,34,42-43H,5,10-15,20-21H2,1-2H3,(H,52,53)/t26?,27?,34-/m0/s1
InChIKeyRFOINCYITLNFEO-ZKMANVEGSA-N
XLogP9.97
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.81
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-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-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038479) is (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4C5CCC4CC5)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-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RFOINCYITLNFEO-ZKMANVEGSA-N. The full InChI is InChI=1S/C43H40F4N4O6/c1-22-28(6-3-8-30(22)39-48-32-16-24(20-50-15-5-10-34(50)41(52)53)35(56-42(44)45)18-37(32)54-39)29-7-4-9-31(23(29)2)40-49-33-17-25(21-51-26-11-12-27(51)14-13-26)36(57-43(46)47)19-38(33)55-40/h3-4,6-9,16-19,26-27,34,42-43H,5,10-15,20-21H2,1-2H3,(H,52,53)/t26?,27?,34-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 784.81 g/mol, XLogP of 9.97, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[5-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).