2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C27H27N3O5 — CID 59111581

About 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 59111581) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 59111581
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: CC(=O)N1CC[C@H](Cc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)C1
• InChI: InChI=1S/C27H27N3O5/c1-18(31)30-13-12-21(17-30)14-19-6-9-22(10-7-19)35-26-11-8-20(16-28-26)15-25(32)29-24-5-3-2-4-23(24)27(33)34/h2-11,16,21H,12-15,17H2,1H3,(H,29,32)(H,33,34)/t21-/m1/s1
• InChIKey: SWZIDVQBNIRAMI-OAQYLSRUSA-N
• XLogP: 4.16
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 59111581) is 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is CC(=O)N1CC[C@H](Cc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cn3)cc2)C1.

What is the InChIKey of 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is SWZIDVQBNIRAMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18(31)30-13-12-21(17-30)14-19-6-9-22(10-7-19)35-26-11-8-20(16-28-26)15-25(32)29-24-5-3-2-4-23(24)27(33)34/h2-11,16,21H,12-15,17H2,1H3,(H,29,32)(H,33,34)/t21-/m1/s1.

What are the key properties of 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 59111581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).