(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C40H44F6N4O10 — CID 140933715

About (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 140933715) has the molecular formula C40H44F6N4O10 and a molecular weight of 854.80 g/mol. Its IUPAC name is (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 140933715
• Molecular Formula: C40H44F6N4O10
• Molecular Weight: 854.80 g/mol
• Exact Mass: 854.30
• IUPAC Name: (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CNC[C@@H](O)CC(=O)O
• InChI: InChI=1S/C40H44F6N4O10/c1-21-23(19-59-37-31(39(41,42)43)11-25(35(49-37)57-3)15-47-17-27(51)13-33(53)54)7-5-9-29(21)30-10-6-8-24(22(30)2)20-60-38-32(40(44,45)46)12-26(36(50-38)58-4)16-48-18-28(52)14-34(55)56/h5-12,27-28,47-48,51-52H,13-20H2,1-4H3,(H,53,54)(H,55,56)/t27-,28-/m0/s1
• InChIKey: SLILBVSZMIHBMT-NSOVKSMOSA-N
• XLogP: 5.82
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	854.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 140933715) is (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNC[C@@H](O)CC(=O)O)cc4C(F)(F)F)c3C)c2C)c(C(F)(F)F)cc1CNC[C@@H](O)CC(=O)O.

What is the InChIKey of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is SLILBVSZMIHBMT-NSOVKSMOSA-N. The full InChI is InChI=1S/C40H44F6N4O10/c1-21-23(19-59-37-31(39(41,42)43)11-25(35(49-37)57-3)15-47-17-27(51)13-33(53)54)7-5-9-29(21)30-10-6-8-24(22(30)2)20-60-38-32(40(44,45)46)12-26(36(50-38)58-4)16-48-18-28(52)14-34(55)56/h5-12,27-28,47-48,51-52H,13-20H2,1-4H3,(H,53,54)(H,55,56)/t27-,28-/m0/s1.

What are the key properties of (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

(3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 854.80 g/mol, XLogP of 5.82, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[6-[[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 140933715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).