3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid

C37H38Cl2N4O7 — CID 129031346

About 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid

3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 129031346) has the molecular formula C37H38Cl2N4O7 and a molecular weight of 721.64 g/mol. Its IUPAC name is 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 129031346
• Molecular Formula: C37H38Cl2N4O7
• Molecular Weight: 721.64 g/mol
• Exact Mass: 720.21
• IUPAC Name: 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCC2CCN(C(=O)O)C2)c1Cl
• InChI: InChI=1S/C37H38Cl2N4O7/c1-23-27(4-2-5-30(23)31-6-3-7-33(36(31)39)48-20-24-8-9-43(17-24)37(46)47)22-50-35-12-34(49-21-26-10-25(13-40)14-41-15-26)28(11-32(35)38)16-42-29(18-44)19-45/h2-7,10-12,14-15,24,29,42,44-45H,8-9,16-22H2,1H3,(H,46,47)
• InChIKey: OIYVDPXIQHPYGI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 157.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 129031346) is 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1cccc(OCC2CCN(C(=O)O)C2)c1Cl.

What is the InChIKey of 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is OIYVDPXIQHPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2N4O7/c1-23-27(4-2-5-30(23)31-6-3-7-33(36(31)39)48-20-24-8-9-43(17-24)37(46)47)22-50-35-12-34(49-21-26-10-25(13-40)14-41-15-26)28(11-32(35)38)16-42-29(18-44)19-45/h2-7,10-12,14-15,24,29,42,44-45H,8-9,16-22H2,1H3,(H,46,47).

What are the key properties of 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid?

3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 721.64 g/mol, XLogP of 6.22, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129031346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).