(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid

C48H43Cl2N5O7 — CID 134299019

About (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid (PubChem CID 134299019) has the molecular formula C48H43Cl2N5O7 and a molecular weight of 872.81 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
• PubChem CID: 134299019
• Molecular Formula: C48H43Cl2N5O7
• Molecular Weight: 872.81 g/mol
• Exact Mass: 871.25
• IUPAC Name: (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid
• SMILES: CC[C@@H](NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CO)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1)C(=O)O
• InChI: InChI=1S/C48H43Cl2N5O7/c1-4-43(48(57)58)55-23-37-13-41(49)46(15-44(37)59-25-33-11-31(17-51)19-53-21-33)61-27-35-7-5-9-39(29(35)2)40-10-6-8-36(30(40)3)28-62-47-16-45(38(24-56)14-42(47)50)60-26-34-12-32(18-52)20-54-22-34/h5-16,19-22,43,55-56H,4,23-28H2,1-3H3,(H,57,58)/t43-/m1/s1
• InChIKey: ULTUSKANSPYAEO-VZUYHUTRSA-N
• XLogP: 9.57
• TPSA: 179.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.81
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

The IUPAC name of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid (CID 134299019) is (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid.

What is the SMILES notation for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

The canonical SMILES for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid is CC[C@@H](NCc1cc(Cl)c(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CO)cc4Cl)c3C)c2C)cc1OCc1cncc(C#N)c1)C(=O)O.

What is the InChIKey of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

The InChIKey is ULTUSKANSPYAEO-VZUYHUTRSA-N. The full InChI is InChI=1S/C48H43Cl2N5O7/c1-4-43(48(57)58)55-23-37-13-41(49)46(15-44(37)59-25-33-11-31(17-51)19-53-21-33)61-27-35-7-5-9-39(29(35)2)40-10-6-8-36(30(40)3)28-62-47-16-45(38(24-56)14-42(47)50)60-26-34-12-32(18-52)20-54-22-34/h5-16,19-22,43,55-56H,4,23-28H2,1-3H3,(H,57,58)/t43-/m1/s1.

What are the key properties of (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid?

(2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid has a molecular weight of 872.81 g/mol, XLogP of 9.57, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 134299019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).