3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide

C38H42Cl2N4O8 — CID 129020231

About 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide

3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide (PubChem CID 129020231) has the molecular formula C38H42Cl2N4O8 and a molecular weight of 753.68 g/mol. Its IUPAC name is 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide
• PubChem CID: 129020231
• Molecular Formula: C38H42Cl2N4O8
• Molecular Weight: 753.68 g/mol
• Exact Mass: 752.24
• IUPAC Name: 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCC(=O)NC[C@H](O)CO)c1Cl
• InChI: InChI=1S/C38H42Cl2N4O8/c1-24-27(5-3-6-30(24)31-7-4-8-33(37(31)40)50-10-9-36(49)43-18-29(48)19-45)21-52-35-13-34(51-20-26-11-25(14-41)15-42-16-26)28(12-32(35)39)17-44-38(2,22-46)23-47/h3-8,11-13,15-16,29,44-48H,9-10,17-23H2,1-2H3,(H,43,49)/t29-/m0/s1
• InChIKey: GNZBPXABUQPXLC-LJAQVGFWSA-N
• XLogP: 4.46
• TPSA: 186.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide?

The IUPAC name of 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide (CID 129020231) is 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide.

What is the SMILES notation for 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide?

The canonical SMILES for 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(C)(CO)CO)cc2Cl)cccc1-c1cccc(OCCC(=O)NC[C@H](O)CO)c1Cl.

What is the InChIKey of 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide?

The InChIKey is GNZBPXABUQPXLC-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H42Cl2N4O8/c1-24-27(5-3-6-30(24)31-7-4-8-33(37(31)40)50-10-9-36(49)43-18-29(48)19-45)21-52-35-13-34(51-20-26-11-25(14-41)15-42-16-26)28(12-32(35)39)17-44-38(2,22-46)23-47/h3-8,11-13,15-16,29,44-48H,9-10,17-23H2,1-2H3,(H,43,49)/t29-/m0/s1.

What are the key properties of 3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide?

3-[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide has a molecular weight of 753.68 g/mol, XLogP of 4.46, 19 rotatable bonds, 6 hydrogen bond donors, and 11 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-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]-N-[(2S)-2,3-dihydroxypropyl]propanamide is sourced from PubChem (CID 129020231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).