(2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H37F2N7O5 — CID 155038345

IUPAC(2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CNCc4cn(C)cn4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H37F2N7O5/c1-23-29(7-4-9-31(23)39-48-33-15-27(20-51-12-6-11-35(51)41(52)53)36(55-42(43)44)16-37(33)54-39)30-8-5-10-32(24(30)2)40-49-34-14-25(13-26(17-45)38(34)56-40)18-46-19-28-21-50(3)22-47-28/h4-5,7-10,13-16,21-22,35,42,46H,6,11-12,18-20H2,1-3H3,(H,52,53)/t35-/m0/s1
InChIKeyRYOKMYXVTFNWCZ-DHUJRADRSA-N
MW757.80 g/mol
LogP8.13
Rot. Bonds12

About (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038345) has the molecular formula C42H37F2N7O5 and a molecular weight of 757.80 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038345
Molecular FormulaC42H37F2N7O5
Molecular Weight757.80 g/mol
Exact Mass757.28
IUPAC Name(2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CNCc4cn(C)cn4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H37F2N7O5/c1-23-29(7-4-9-31(23)39-48-33-15-27(20-51-12-6-11-35(51)41(52)53)36(55-42(43)44)16-37(33)54-39)30-8-5-10-32(24(30)2)40-49-34-14-25(13-26(17-45)38(34)56-40)18-46-19-28-21-50(3)22-47-28/h4-5,7-10,13-16,21-22,35,42,46H,6,11-12,18-20H2,1-3H3,(H,52,53)/t35-/m0/s1
InChIKeyRYOKMYXVTFNWCZ-DHUJRADRSA-N
XLogP8.13
TPSA155.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.80
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-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-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038345) is (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CNCc4cn(C)cn4)cc(C#N)c3o2)c1C.
What is the InChIKey of (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RYOKMYXVTFNWCZ-DHUJRADRSA-N. The full InChI is InChI=1S/C42H37F2N7O5/c1-23-29(7-4-9-31(23)39-48-33-15-27(20-51-12-6-11-35(51)41(52)53)36(55-42(43)44)16-37(33)54-39)30-8-5-10-32(24(30)2)40-49-34-14-25(13-26(17-45)38(34)56-40)18-46-19-28-21-50(3)22-47-28/h4-5,7-10,13-16,21-22,35,42,46H,6,11-12,18-20H2,1-3H3,(H,52,53)/t35-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 757.80 g/mol, XLogP of 8.13, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[3-[7-cyano-5-[[(1-methylimidazol-4-yl)methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).