(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid

C49H54Cl2N4O9 — CID 134298925

About (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid

(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid (PubChem CID 134298925) has the molecular formula C49H54Cl2N4O9 and a molecular weight of 913.90 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid
• PubChem CID: 134298925
• Molecular Formula: C49H54Cl2N4O9
• Molecular Weight: 913.90 g/mol
• Exact Mass: 912.33
• IUPAC Name: (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid
• SMILES: Cc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(C)[C@@H](CCO)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CN(C)[C@@H](CCCO)C(=O)O
• InChI: InChI=1S/C49H54Cl2N4O9/c1-30-17-46(41(50)19-37(30)25-54(4)43(48(58)59)13-8-15-56)63-28-35-9-6-11-39(31(35)2)40-12-7-10-36(32(40)3)29-64-47-21-45(62-27-34-18-33(22-52)23-53-24-34)38(20-42(47)51)26-55(5)44(14-16-57)49(60)61/h6-7,9-12,17-21,23-24,43-44,56-57H,8,13-16,25-29H2,1-5H3,(H,58,59)(H,60,61)/t43-,44-/m0/s1
• InChIKey: WAFHFHJTINUDKH-CXNSMIOJSA-N
• XLogP: 8.51
• TPSA: 185.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.90
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid?

The IUPAC name of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid (CID 134298925) is (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid?

The canonical SMILES for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid is Cc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(C)[C@@H](CCO)C(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CN(C)[C@@H](CCCO)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid?

The InChIKey is WAFHFHJTINUDKH-CXNSMIOJSA-N. The full InChI is InChI=1S/C49H54Cl2N4O9/c1-30-17-46(41(50)19-37(30)25-54(4)43(48(58)59)13-8-15-56)63-28-35-9-6-11-39(31(35)2)40-12-7-10-36(32(40)3)29-64-47-21-45(62-27-34-18-33(22-52)23-53-24-34)38(20-42(47)51)26-55(5)44(14-16-57)49(60)61/h6-7,9-12,17-21,23-24,43-44,56-57H,8,13-16,25-29H2,1-5H3,(H,58,59)(H,60,61)/t43-,44-/m0/s1.

What are the key properties of (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid?

(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid has a molecular weight of 913.90 g/mol, XLogP of 8.51, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid is sourced from PubChem (CID 134298925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).