(2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid

C53H51Cl2N5O10 — CID 157367598

About (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid

(2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid (PubChem CID 157367598) has the molecular formula C53H51Cl2N5O10 and a molecular weight of 988.92 g/mol. Its IUPAC name is (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid
• PubChem CID: 157367598
• Molecular Formula: C53H51Cl2N5O10
• Molecular Weight: 988.92 g/mol
• Exact Mass: 987.30
• IUPAC Name: (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CC[C@@H](C(=O)O)[C@@H](C)O)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](C(=O)O)[C@@H](C)O)cc2Cl)c1C
• InChI: InChI=1S/C53H51Cl2N5O10/c1-30-39(28-69-49-17-47(67-26-36-13-34(19-56)21-58-23-36)38(15-45(49)54)11-12-44(32(3)61)52(63)64)7-5-9-42(30)43-10-6-8-40(31(43)2)29-70-50-18-48(68-27-37-14-35(20-57)22-59-24-37)41(16-46(50)55)25-60-51(33(4)62)53(65)66/h5-10,13-18,21-24,32-33,44,51,60-62H,11-12,25-29H2,1-4H3,(H,63,64)(H,65,66)/t32-,33-,44-,51-/m1/s1
• InChIKey: QVKGOHJMIFITIY-TWHPMECCSA-N
• XLogP: 9.06
• TPSA: 237.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.92
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid?

The IUPAC name of (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid (CID 157367598) is (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid.

What is the SMILES notation for (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid?

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

What is the InChIKey of (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid?

The InChIKey is QVKGOHJMIFITIY-TWHPMECCSA-N. The full InChI is InChI=1S/C53H51Cl2N5O10/c1-30-39(28-69-49-17-47(67-26-36-13-34(19-56)21-58-23-36)38(15-45(49)54)11-12-44(32(3)61)52(63)64)7-5-9-42(30)43-10-6-8-40(31(43)2)29-70-50-18-48(68-27-37-14-35(20-57)22-59-24-37)41(16-46(50)55)25-60-51(33(4)62)53(65)66/h5-10,13-18,21-24,32-33,44,51,60-62H,11-12,25-29H2,1-4H3,(H,63,64)(H,65,66)/t32-,33-,44-,51-/m1/s1.

What are the key properties of (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid?

(2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid has a molecular weight of 988.92 g/mol, XLogP of 9.06, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-[2-[4-[[3-[3-[[4-[[[(1R,2R)-1-carboxy-2-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]-3-hydroxybutanoic acid is sourced from PubChem (CID 157367598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).