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

C46H44F2N4O8S — CID 156788256

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN(C)C)c(OCc4ccc(S(C)(=O)=O)cc4)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C46H44F2N4O8S/c1-26-32(9-6-11-34(26)43-49-36-19-29(23-51(3)4)39(21-41(36)58-43)57-25-28-14-16-31(17-15-28)61(5,55)56)33-10-7-12-35(27(33)2)44-50-37-20-30(24-52-18-8-13-38(52)45(53)54)40(60-46(47)48)22-42(37)59-44/h6-7,9-12,14-17,19-22,38,46H,8,13,18,23-25H2,1-5H3,(H,53,54)/t38-/m0/s1
InChIKeyZKPWYEAYWXNSAL-LHEWISCISA-N
MW850.94 g/mol
LogP9.28
Rot. Bonds14

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788256) has the molecular formula C46H44F2N4O8S and a molecular weight of 850.94 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID156788256
Molecular FormulaC46H44F2N4O8S
Molecular Weight850.94 g/mol
Exact Mass850.28
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN(C)C)c(OCc4ccc(S(C)(=O)=O)cc4)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C46H44F2N4O8S/c1-26-32(9-6-11-34(26)43-49-36-19-29(23-51(3)4)39(21-41(36)58-43)57-25-28-14-16-31(17-15-28)61(5,55)56)33-10-7-12-35(27(33)2)44-50-37-20-30(24-52-18-8-13-38(52)45(53)54)40(60-46(47)48)22-42(37)59-44/h6-7,9-12,14-17,19-22,38,46H,8,13,18,23-25H2,1-5H3,(H,53,54)/t38-/m0/s1
InChIKeyZKPWYEAYWXNSAL-LHEWISCISA-N
XLogP9.28
TPSA148.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.94
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788256) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN(C)C)c(OCc4ccc(S(C)(=O)=O)cc4)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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZKPWYEAYWXNSAL-LHEWISCISA-N. The full InChI is InChI=1S/C46H44F2N4O8S/c1-26-32(9-6-11-34(26)43-49-36-19-29(23-51(3)4)39(21-41(36)58-43)57-25-28-14-16-31(17-15-28)61(5,55)56)33-10-7-12-35(27(33)2)44-50-37-20-30(24-52-18-8-13-38(52)45(53)54)40(60-46(47)48)22-42(37)59-44/h6-7,9-12,14-17,19-22,38,46H,8,13,18,23-25H2,1-5H3,(H,53,54)/t38-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-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-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 850.94 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[5-[(dimethylamino)methyl]-6-[(4-methylsulfonylphenyl)methoxy]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).