(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C45H42F2N4O8S — CID 156788321

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-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)oc2cc1OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C45H42F2N4O8S/c1-25-31(8-5-10-33(25)42-49-35-18-28(22-48-3)38(20-40(35)57-42)56-24-27-13-15-30(16-14-27)60(4,54)55)32-9-6-11-34(26(32)2)43-50-36-19-29(23-51-17-7-12-37(51)44(52)53)39(59-45(46)47)21-41(36)58-43/h5-6,8-11,13-16,18-21,37,45,48H,7,12,17,22-24H2,1-4H3,(H,52,53)/t37-/m0/s1
InChIKeyLUILJXSNNYZIPA-QNGWXLTQSA-N
MW836.91 g/mol
LogP8.94
Rot. Bonds14

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788321) has the molecular formula C45H42F2N4O8S and a molecular weight of 836.91 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID156788321
Molecular FormulaC45H42F2N4O8S
Molecular Weight836.91 g/mol
Exact Mass836.27
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-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)oc2cc1OCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C45H42F2N4O8S/c1-25-31(8-5-10-33(25)42-49-35-18-28(22-48-3)38(20-40(35)57-42)56-24-27-13-15-30(16-14-27)60(4,54)55)32-9-6-11-34(26(32)2)43-50-36-19-29(23-51-17-7-12-37(51)44(52)53)39(59-45(46)47)21-41(36)58-43/h5-6,8-11,13-16,18-21,37,45,48H,7,12,17,22-24H2,1-4H3,(H,52,53)/t37-/m0/s1
InChIKeyLUILJXSNNYZIPA-QNGWXLTQSA-N
XLogP8.94
TPSA157.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.91
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-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-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788321) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-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)oc2cc1OCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LUILJXSNNYZIPA-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H42F2N4O8S/c1-25-31(8-5-10-33(25)42-49-35-18-28(22-48-3)38(20-40(35)57-42)56-24-27-13-15-30(16-14-27)60(4,54)55)32-9-6-11-34(26(32)2)43-50-36-19-29(23-51-17-7-12-37(51)44(52)53)39(59-45(46)47)21-41(36)58-43/h5-6,8-11,13-16,18-21,37,45,48H,7,12,17,22-24H2,1-4H3,(H,52,53)/t37-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 836.91 g/mol, XLogP of 8.94, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-(methylaminomethyl)-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).