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

C38H34F4N4O6 — CID 155037791

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCNCc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F
InChIInChI=1S/C38H34F4N4O6/c1-19-23(7-4-9-25(19)34-44-27-13-21(17-43-3)30(51-37(39)40)15-32(27)49-34)24-8-5-10-26(20(24)2)35-45-28-14-22(18-46-12-6-11-29(46)36(47)48)31(52-38(41)42)16-33(28)50-35/h4-5,7-10,13-16,29,37-38,43H,6,11-12,17-18H2,1-3H3,(H,47,48)/t29-/m0/s1
InChIKeyXMKSFEQNMPWUBN-LJAQVGFWSA-N
MW718.70 g/mol
LogP8.56
Rot. Bonds12

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155037791) has the molecular formula C38H34F4N4O6 and a molecular weight of 718.70 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155037791
Molecular FormulaC38H34F4N4O6
Molecular Weight718.70 g/mol
Exact Mass718.24
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCNCc1cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CCC[C@H]7C(=O)O)c(OC(F)F)cc6o5)c4C)c3C)oc2cc1OC(F)F
InChIInChI=1S/C38H34F4N4O6/c1-19-23(7-4-9-25(19)34-44-27-13-21(17-43-3)30(51-37(39)40)15-32(27)49-34)24-8-5-10-26(20(24)2)35-45-28-14-22(18-46-12-6-11-29(46)36(47)48)31(52-38(41)42)16-33(28)50-35/h4-5,7-10,13-16,29,37-38,43H,6,11-12,17-18H2,1-3H3,(H,47,48)/t29-/m0/s1
InChIKeyXMKSFEQNMPWUBN-LJAQVGFWSA-N
XLogP8.56
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.70
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155037791) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-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-(methylaminomethyl)-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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is CNCc1cc2nc(-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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XMKSFEQNMPWUBN-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H34F4N4O6/c1-19-23(7-4-9-25(19)34-44-27-13-21(17-43-3)30(51-37(39)40)15-32(27)49-34)24-8-5-10-26(20(24)2)35-45-28-14-22(18-46-12-6-11-29(46)36(47)48)31(52-38(41)42)16-33(28)50-35/h4-5,7-10,13-16,29,37-38,43H,6,11-12,17-18H2,1-3H3,(H,47,48)/t29-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-(methylaminomethyl)-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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 718.70 g/mol, XLogP of 8.56, 12 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-(methylaminomethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155037791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).