(2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid

C53H51Cl2N5O10 — CID 157477963

About (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid

(2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid (PubChem CID 157477963) has the molecular formula C53H51Cl2N5O10 and a molecular weight of 988.92 g/mol. Its IUPAC name is (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid
• PubChem CID: 157477963
• Molecular Formula: C53H51Cl2N5O10
• Molecular Weight: 988.92 g/mol
• Exact Mass: 987.30
• IUPAC Name: (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CC[C@@H](CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CCO)C(=O)O)cc2Cl)c1C
• InChI: InChI=1S/C53H51Cl2N5O10/c1-32-40(30-69-50-19-48(67-28-36-15-34(21-56)23-58-25-36)39(17-45(50)54)10-9-38(11-13-61)52(63)64)5-3-7-43(32)44-8-4-6-41(33(44)2)31-70-51-20-49(68-29-37-16-35(22-57)24-59-26-37)42(18-46(51)55)27-60-47(12-14-62)53(65)66/h3-8,15-20,23-26,38,47,60-62H,9-14,27-31H2,1-2H3,(H,63,64)(H,65,66)/t38-,47-/m0/s1
• InChIKey: BVUYUBVANSLTSJ-IZSRLVMASA-N
• XLogP: 9.07
• TPSA: 237.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.92
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid (CID 157477963) is (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CC[C@@H](CCO)C(=O)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](CCO)C(=O)O)cc2Cl)c1C.

What is the InChIKey of (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid?

The InChIKey is BVUYUBVANSLTSJ-IZSRLVMASA-N. The full InChI is InChI=1S/C53H51Cl2N5O10/c1-32-40(30-69-50-19-48(67-28-36-15-34(21-56)23-58-25-36)39(17-45(50)54)10-9-38(11-13-61)52(63)64)5-3-7-43(32)44-8-4-6-41(33(44)2)31-70-51-20-49(68-29-37-16-35(22-57)24-59-26-37)42(18-46(51)55)27-60-47(12-14-62)53(65)66/h3-8,15-20,23-26,38,47,60-62H,9-14,27-31H2,1-2H3,(H,63,64)(H,65,66)/t38-,47-/m0/s1.

What are the key properties of (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid?

(2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid has a molecular weight of 988.92 g/mol, XLogP of 9.07, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]amino]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]ethyl]-4-hydroxybutanoic acid is sourced from PubChem (CID 157477963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).