2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid

C41H40N4O8 — CID 155433081

About 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid (PubChem CID 155433081) has the molecular formula C41H40N4O8 and a molecular weight of 716.79 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid
• PubChem CID: 155433081
• Molecular Formula: C41H40N4O8
• Molecular Weight: 716.79 g/mol
• Exact Mass: 716.28
• IUPAC Name: 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid
• SMILES: CC(NC(=O)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)N1CC=C(c2cccc(C(O)(C(=O)O)c3ccccc3)c2)CC1
• InChI: InChI=1S/C41H40N4O8/c1-25(39(50)45-20-18-27(19-21-45)29-6-5-9-31(22-29)41(53,40(51)52)30-7-3-2-4-8-30)43-38(49)28-12-10-26(11-13-28)23-42-24-35(47)32-14-16-34(46)37-33(32)15-17-36(48)44-37/h2-18,22,25,35,42,46-47,53H,19-21,23-24H2,1H3,(H,43,49)(H,44,48)(H,51,52)
• InChIKey: JWCKDXKPHYGHIF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 192.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.79
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid (CID 155433081) is 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid is CC(NC(=O)c1ccc(CNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)N1CC=C(c2cccc(C(O)(C(=O)O)c3ccccc3)c2)CC1.

What is the InChIKey of 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid?

The InChIKey is JWCKDXKPHYGHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O8/c1-25(39(50)45-20-18-27(19-21-45)29-6-5-9-31(22-29)41(53,40(51)52)30-7-3-2-4-8-30)43-38(49)28-12-10-26(11-13-28)23-42-24-35(47)32-14-16-34(46)37-33(32)15-17-36(48)44-37/h2-18,22,25,35,42,46-47,53H,19-21,23-24H2,1H3,(H,43,49)(H,44,48)(H,51,52).

What are the key properties of 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid?

2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid has a molecular weight of 716.79 g/mol, XLogP of 3.81, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[1-[2-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 155433081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).