(2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C35H32N4O7 — CID 118434652

About (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 118434652) has the molecular formula C35H32N4O7 and a molecular weight of 620.66 g/mol. Its IUPAC name is (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 118434652
• Molecular Formula: C35H32N4O7
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.23
• IUPAC Name: (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
• SMILES: Cc1cc(CN[C@](C)(CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N
• InChI: InChI=1S/C35H32N4O7/c1-22-10-27(18-39-35(2,21-40)34(41)42)32(45-19-24-11-23(14-36)16-38-17-24)13-31(22)46-20-26-4-3-5-28(29(26)15-37)25-6-7-30-33(12-25)44-9-8-43-30/h3-7,10-13,16-17,39-40H,8-9,18-21H2,1-2H3,(H,41,42)/t35-/m1/s1
• InChIKey: HIJXRNYXGUDWBH-PGUFJCEWSA-N
• XLogP: 4.65
• TPSA: 166.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 118434652) is (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is Cc1cc(CN[C@](C)(CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C#N.

What is the InChIKey of (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is HIJXRNYXGUDWBH-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H32N4O7/c1-22-10-27(18-39-35(2,21-40)34(41)42)32(45-19-24-11-23(14-36)16-38-17-24)13-31(22)46-20-26-4-3-5-28(29(26)15-37)25-6-7-30-33(12-25)44-9-8-43-30/h3-7,10-13,16-17,39-40H,8-9,18-21H2,1-2H3,(H,41,42)/t35-/m1/s1.

What are the key properties of (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?

(2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 620.66 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 118434652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).