(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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid

C55H56Cl2N6O9 — CID 134295035

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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid (PubChem CID 134295035) has the molecular formula C55H56Cl2N6O9 and a molecular weight of 1015.99 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid
• PubChem CID: 134295035
• Molecular Formula: C55H56Cl2N6O9
• Molecular Weight: 1015.99 g/mol
• Exact Mass: 1014.35
• 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid
• SMILES: CCC[C@@H](C(=O)O)N(C)Cc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(C)[C@@H](CCO)C(=O)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C55H56Cl2N6O9/c1-6-9-48(54(65)66)62(4)28-42-18-46(56)52(20-50(42)69-30-38-16-36(22-58)24-60-26-38)71-32-40-10-7-12-44(34(40)2)45-13-8-11-41(35(45)3)33-72-53-21-51(70-31-39-17-37(23-59)25-61-27-39)43(19-47(53)57)29-63(5)49(14-15-64)55(67)68/h7-8,10-13,16-21,24-27,48-49,64H,6,9,14-15,28-33H2,1-5H3,(H,65,66)(H,67,68)/t48-,49-/m0/s1
• InChIKey: NFFVQDDGGZFCPV-GTMCEHENSA-N
• XLogP: 10.08
• TPSA: 211.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.99
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid (CID 134295035) 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid is CCC[C@@H](C(=O)O)N(C)Cc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CN(C)[C@@H](CCO)C(=O)O)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1.

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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid?

The InChIKey is NFFVQDDGGZFCPV-GTMCEHENSA-N. The full InChI is InChI=1S/C55H56Cl2N6O9/c1-6-9-48(54(65)66)62(4)28-42-18-46(56)52(20-50(42)69-30-38-16-36(22-58)24-60-26-38)71-32-40-10-7-12-44(34(40)2)45-13-8-11-41(35(45)3)33-72-53-21-51(70-31-39-17-37(23-59)25-61-27-39)43(19-47(53)57)29-63(5)49(14-15-64)55(67)68/h7-8,10-13,16-21,24-27,48-49,64H,6,9,14-15,28-33H2,1-5H3,(H,65,66)(H,67,68)/t48-,49-/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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid has a molecular weight of 1015.99 g/mol, XLogP of 10.08, 25 rotatable bonds, 3 hydrogen bond donors, and 13 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-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl-methylamino]pentanoic acid is sourced from PubChem (CID 134295035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).