(2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid

C44H43F2N5O6 — CID 165014258

IUPAC(2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1c(Cc2nccc3cc(CN4CCC[C@@]4(C)C(=O)O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C44H43F2N5O6/c1-25-28(19-35-39-29(13-15-47-35)18-27(22-48-39)23-51-17-7-14-44(51,3)42(54)55)8-4-9-31(25)32-10-5-11-33(26(32)2)40-49-34-20-30(24-50-16-6-12-36(50)41(52)53)37(57-43(45)46)21-38(34)56-40/h4-5,8-11,13,15,18,20-22,36,43H,6-7,12,14,16-17,19,23-24H2,1-3H3,(H,52,53)(H,54,55)/t36-,44-/m0/s1
InChIKeyDCIPAVCUCBEPMY-XGRMFJBFSA-N
MW775.85 g/mol
LogP8.40
Rot. Bonds12

About (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 165014258) has the molecular formula C44H43F2N5O6 and a molecular weight of 775.85 g/mol. Its IUPAC name is (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID165014258
Molecular FormulaC44H43F2N5O6
Molecular Weight775.85 g/mol
Exact Mass775.32
IUPAC Name(2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCc1c(Cc2nccc3cc(CN4CCC[C@@]4(C)C(=O)O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C44H43F2N5O6/c1-25-28(19-35-39-29(13-15-47-35)18-27(22-48-39)23-51-17-7-14-44(51,3)42(54)55)8-4-9-31(25)32-10-5-11-33(26(32)2)40-49-34-20-30(24-50-16-6-12-36(50)41(52)53)37(57-43(45)46)21-38(34)56-40/h4-5,8-11,13,15,18,20-22,36,43H,6-7,12,14,16-17,19,23-24H2,1-3H3,(H,52,53)(H,54,55)/t36-,44-/m0/s1
InChIKeyDCIPAVCUCBEPMY-XGRMFJBFSA-N
XLogP8.40
TPSA142.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.85
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid (CID 165014258) is (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid is Cc1c(Cc2nccc3cc(CN4CCC[C@@]4(C)C(=O)O)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DCIPAVCUCBEPMY-XGRMFJBFSA-N. The full InChI is InChI=1S/C44H43F2N5O6/c1-25-28(19-35-39-29(13-15-47-35)18-27(22-48-39)23-51-17-7-14-44(51,3)42(54)55)8-4-9-31(25)32-10-5-11-33(26(32)2)40-49-34-20-30(24-50-16-6-12-36(50)41(52)53)37(57-43(45)46)21-38(34)56-40/h4-5,8-11,13,15,18,20-22,36,43H,6-7,12,14,16-17,19,23-24H2,1-3H3,(H,52,53)(H,54,55)/t36-,44-/m0/s1.
What are the key properties of (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 775.85 g/mol, XLogP of 8.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[8-[[3-[3-[5-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-6-(difluoromethoxy)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]methyl]-1,7-naphthyridin-3-yl]methyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165014258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).