4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid

C29H34N2O6 — CID 11409561

About 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid

4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid (PubChem CID 11409561) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid
• PubChem CID: 11409561
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](Cc1cccc(CC(=O)N[C@H](C)c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C29H34N2O6/c1-18(30-16-27(34)24-10-11-26(33)25(15-24)17-32)12-20-4-3-5-21(13-20)14-28(35)31-19(2)22-6-8-23(9-7-22)29(36)37/h3-11,13,15,18-19,27,30,32-34H,12,14,16-17H2,1-2H3,(H,31,35)(H,36,37)/t18-,19-,27+/m1/s1
• InChIKey: SSYCSXDBYFAJGU-KFDHSVMUSA-N
• XLogP: 3.26
• TPSA: 139.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid (CID 11409561) is 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid is C[C@H](Cc1cccc(CC(=O)N[C@H](C)c2ccc(C(=O)O)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid?

The InChIKey is SSYCSXDBYFAJGU-KFDHSVMUSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-18(30-16-27(34)24-10-11-26(33)25(15-24)17-32)12-20-4-3-5-21(13-20)14-28(35)31-19(2)22-6-8-23(9-7-22)29(36)37/h3-11,13,15,18-19,27,30,32-34H,12,14,16-17H2,1-2H3,(H,31,35)(H,36,37)/t18-,19-,27+/m1/s1.

What are the key properties of 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid?

4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid has a molecular weight of 506.60 g/mol, XLogP of 3.26, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 11409561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).