(2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C50H61F3N6O6 — CID 142418901

About (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 142418901) has the molecular formula C50H61F3N6O6 and a molecular weight of 899.07 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 142418901
• Molecular Formula: C50H61F3N6O6
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.46
• IUPAC Name: (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: Cc1cc(C)cc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NC(C3CNc5nc(CCCO[C@@H]6CCN([C@H](C(=O)O)c7ccc(C(F)(F)F)cc7)C6)ccc5C3)CC4)C2)c1
• InChI: InChI=1S/C50H61F3N6O6/c1-31-24-32(2)26-36(25-31)45(49(62)63)59-21-19-41(30-59)64-22-4-3-6-39-15-10-34-12-17-43(57-47(34)56-39)37-27-35-11-16-40(55-46(35)54-28-37)7-5-23-65-42-18-20-58(29-42)44(48(60)61)33-8-13-38(14-9-33)50(51,52)53/h8-11,13-16,24-26,37,41-45H,3-7,12,17-23,27-30H2,1-2H3,(H,54,55)(H,56,57)(H,60,61)(H,62,63)/t37?,41-,42-,43?,44+,45-/m1/s1
• InChIKey: GXWPNFXSPFEGFI-FGPCTUIQSA-N
• XLogP: 8.21
• TPSA: 149.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 142418901) is (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is Cc1cc(C)cc([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NC(C3CNc5nc(CCCO[C@@H]6CCN([C@H](C(=O)O)c7ccc(C(F)(F)F)cc7)C6)ccc5C3)CC4)C2)c1.

What is the InChIKey of (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is GXWPNFXSPFEGFI-FGPCTUIQSA-N. The full InChI is InChI=1S/C50H61F3N6O6/c1-31-24-32(2)26-36(25-31)45(49(62)63)59-21-19-41(30-59)64-22-4-3-6-39-15-10-34-12-17-43(57-47(34)56-39)37-27-35-11-16-40(55-46(35)54-28-37)7-5-23-65-42-18-20-58(29-42)44(48(60)61)33-8-13-38(14-9-33)50(51,52)53/h8-11,13-16,24-26,37,41-45H,3-7,12,17-23,27-30H2,1-2H3,(H,54,55)(H,56,57)(H,60,61)(H,62,63)/t37?,41-,42-,43?,44+,45-/m1/s1.

What are the key properties of (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

(2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 899.07 g/mol, XLogP of 8.21, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-[3-[6-[7-[4-[(3R)-1-[(R)-carboxy-(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]propoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 142418901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).