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

C39H36F4N4O6 — CID 155037800

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCNCc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F
InChIInChI=1S/C39H36F4N4O6/c1-4-44-18-22-14-28-33(16-31(22)52-38(40)41)50-35(45-28)26-10-5-8-24(20(26)2)25-9-6-11-27(21(25)3)36-46-29-15-23(19-47-13-7-12-30(47)37(48)49)32(53-39(42)43)17-34(29)51-36/h5-6,8-11,14-17,30,38-39,44H,4,7,12-13,18-19H2,1-3H3,(H,48,49)/t30-/m0/s1
InChIKeyMSEXUARDLQMNSE-PMERELPUSA-N
MW732.73 g/mol
LogP8.95
Rot. Bonds13

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037800) has the molecular formula C39H36F4N4O6 and a molecular weight of 732.73 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037800
Molecular FormulaC39H36F4N4O6
Molecular Weight732.73 g/mol
Exact Mass732.26
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCNCc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F
InChIInChI=1S/C39H36F4N4O6/c1-4-44-18-22-14-28-33(16-31(22)52-38(40)41)50-35(45-28)26-10-5-8-24(20(26)2)25-9-6-11-27(21(25)3)36-46-29-15-23(19-47-13-7-12-30(47)37(48)49)32(53-39(42)43)17-34(29)51-36/h5-6,8-11,14-17,30,38-39,44H,4,7,12-13,18-19H2,1-3H3,(H,48,49)/t30-/m0/s1
InChIKeyMSEXUARDLQMNSE-PMERELPUSA-N
XLogP8.95
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.73
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037800) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-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-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is CCNCc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MSEXUARDLQMNSE-PMERELPUSA-N. The full InChI is InChI=1S/C39H36F4N4O6/c1-4-44-18-22-14-28-33(16-31(22)52-38(40)41)50-35(45-28)26-10-5-8-24(20(26)2)25-9-6-11-27(21(25)3)36-46-29-15-23(19-47-13-7-12-30(47)37(48)49)32(53-39(42)43)17-34(29)51-36/h5-6,8-11,14-17,30,38-39,44H,4,7,12-13,18-19H2,1-3H3,(H,48,49)/t30-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-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-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 732.73 g/mol, XLogP of 8.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(ethylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).