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

C40H38F4N4O7 — CID 155037794

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN(C)CCO)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C40H38F4N4O7/c1-21-25(7-4-9-27(21)36-45-29-15-23(19-47(3)13-14-49)32(54-39(41)42)17-34(29)52-36)26-8-5-10-28(22(26)2)37-46-30-16-24(20-48-12-6-11-31(48)38(50)51)33(55-40(43)44)18-35(30)53-37/h4-5,7-10,15-18,31,39-40,49H,6,11-14,19-20H2,1-3H3,(H,50,51)/t31-/m0/s1
InChIKeyPIXCJRBHQMREIW-HKBQPEDESA-N
MW762.76 g/mol
LogP8.26
Rot. Bonds14

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037794) has the molecular formula C40H38F4N4O7 and a molecular weight of 762.76 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037794
Molecular FormulaC40H38F4N4O7
Molecular Weight762.76 g/mol
Exact Mass762.27
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN(C)CCO)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C40H38F4N4O7/c1-21-25(7-4-9-27(21)36-45-29-15-23(19-47(3)13-14-49)32(54-39(41)42)17-34(29)52-36)26-8-5-10-28(22(26)2)37-46-30-16-24(20-48-12-6-11-31(48)38(50)51)33(55-40(43)44)18-35(30)53-37/h4-5,7-10,15-18,31,39-40,49H,6,11-14,19-20H2,1-3H3,(H,50,51)/t31-/m0/s1
InChIKeyPIXCJRBHQMREIW-HKBQPEDESA-N
XLogP8.26
TPSA134.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.76
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037794) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]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)CCO)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-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PIXCJRBHQMREIW-HKBQPEDESA-N. The full InChI is InChI=1S/C40H38F4N4O7/c1-21-25(7-4-9-27(21)36-45-29-15-23(19-47(3)13-14-49)32(54-39(41)42)17-34(29)52-36)26-8-5-10-28(22(26)2)37-46-30-16-24(20-48-12-6-11-31(48)38(50)51)33(55-40(43)44)18-35(30)53-37/h4-5,7-10,15-18,31,39-40,49H,6,11-14,19-20H2,1-3H3,(H,50,51)/t31-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[2-hydroxyethyl(methyl)amino]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-[[2-hydroxyethyl(methyl)amino]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 762.76 g/mol, XLogP of 8.26, 14 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-[[2-hydroxyethyl(methyl)amino]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 155037794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).