(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid

C38H33ClN4O6 — CID 118435048

About (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid (PubChem CID 118435048) has the molecular formula C38H33ClN4O6 and a molecular weight of 677.16 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid
• PubChem CID: 118435048
• Molecular Formula: C38H33ClN4O6
• Molecular Weight: 677.16 g/mol
• Exact Mass: 676.21
• IUPAC Name: (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](Cc3cccnc3)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C38H33ClN4O6/c1-24-29(5-2-6-31(24)28-7-8-34-37(15-28)47-11-10-46-34)23-49-36-16-35(48-22-27-12-26(17-40)19-42-20-27)30(14-32(36)39)21-43-33(38(44)45)13-25-4-3-9-41-18-25/h2-9,12,14-16,18-20,33,43H,10-11,13,21-23H2,1H3,(H,44,45)/t33-/m0/s1
• InChIKey: PKBSVBJFSCBSOH-XIFFEERXSA-N
• XLogP: 6.69
• TPSA: 135.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.16
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid (CID 118435048) is (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@@H](Cc3cccnc3)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is PKBSVBJFSCBSOH-XIFFEERXSA-N. The full InChI is InChI=1S/C38H33ClN4O6/c1-24-29(5-2-6-31(24)28-7-8-34-37(15-28)47-11-10-46-34)23-49-36-16-35(48-22-27-12-26(17-40)19-42-20-27)30(14-32(36)39)21-43-33(38(44)45)13-25-4-3-9-41-18-25/h2-9,12,14-16,18-20,33,43H,10-11,13,21-23H2,1H3,(H,44,45)/t33-/m0/s1.

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

(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 677.16 g/mol, XLogP of 6.69, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 118435048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).