(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C44H43F2N5O6 — CID 165008211

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Cc2nccc3cc(CN4CCC[C@@]4(C)OC=O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C44H43F2N5O6/c1-26-29(19-36-40-30(13-15-47-36)18-28(22-48-40)23-51-17-7-14-44(51,3)55-25-52)8-4-9-32(26)33-10-5-11-34(27(33)2)41-49-35-20-31(24-50-16-6-12-37(50)42(53)54)38(57-43(45)46)21-39(35)56-41/h4-5,8-11,13,15,18,20-22,25,37,43H,6-7,12,14,16-17,19,23-24H2,1-3H3,(H,53,54)/t37-,44+/m0/s1
InChIKeyJHFSHLFJZGTYLP-JXKGKHKJSA-N
MW775.85 g/mol
LogP8.45
Rot. Bonds13

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 165008211) has the molecular formula C44H43F2N5O6 and a molecular weight of 775.85 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-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-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID165008211
Molecular FormulaC44H43F2N5O6
Molecular Weight775.85 g/mol
Exact Mass775.32
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Cc2nccc3cc(CN4CCC[C@@]4(C)OC=O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C44H43F2N5O6/c1-26-29(19-36-40-30(13-15-47-36)18-28(22-48-40)23-51-17-7-14-44(51,3)55-25-52)8-4-9-32(26)33-10-5-11-34(27(33)2)41-49-35-20-31(24-50-16-6-12-37(50)42(53)54)38(57-43(45)46)21-39(35)56-41/h4-5,8-11,13,15,18,20-22,25,37,43H,6-7,12,14,16-17,19,23-24H2,1-3H3,(H,53,54)/t37-,44+/m0/s1
InChIKeyJHFSHLFJZGTYLP-JXKGKHKJSA-N
XLogP8.45
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.85
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-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-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-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-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 165008211) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-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-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-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-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(Cc2nccc3cc(CN4CCC[C@@]4(C)OC=O)cnc23)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-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JHFSHLFJZGTYLP-JXKGKHKJSA-N. The full InChI is InChI=1S/C44H43F2N5O6/c1-26-29(19-36-40-30(13-15-47-36)18-28(22-48-40)23-51-17-7-14-44(51,3)55-25-52)8-4-9-32(26)33-10-5-11-34(27(33)2)41-49-35-20-31(24-50-16-6-12-37(50)42(53)54)38(57-43(45)46)21-39(35)56-41/h4-5,8-11,13,15,18,20-22,25,37,43H,6-7,12,14,16-17,19,23-24H2,1-3H3,(H,53,54)/t37-,44+/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 775.85 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[[3-[[(2R)-2-formyloxy-2-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165008211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).