2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid

C40H40N4O9 — CID 175042941

About 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (PubChem CID 175042941) has the molecular formula C40H40N4O9 and a molecular weight of 720.78 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• PubChem CID: 175042941
• Molecular Formula: C40H40N4O9
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.28
• IUPAC Name: 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid
• SMILES: O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)N[C@@H]1CCCN(C(=O)c2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1
• InChI: InChI=1S/C40H40N4O9/c45-33-17-15-31(32-16-18-35(47)43-37(32)33)34(46)22-41-21-25-11-13-26(14-12-25)38(49)44-19-5-9-29(23-44)42-36(48)24-53-30-10-4-8-28(20-30)40(52,39(50)51)27-6-2-1-3-7-27/h1-4,6-8,10-18,20,29,34,41,45-46,52H,5,9,19,21-24H2,(H,42,48)(H,43,47)(H,50,51)/t29-,34?,40?/m1/s1
• InChIKey: TWKUIIXJKGGGAC-MDWQRVRSSA-N
• XLogP: 3.18
• TPSA: 201.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The IUPAC name of 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid (CID 175042941) is 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid.

What is the SMILES notation for 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The canonical SMILES for 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is O=C(COc1cccc(C(O)(C(=O)O)c2ccccc2)c1)N[C@@H]1CCCN(C(=O)c2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)C1.

What is the InChIKey of 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

The InChIKey is TWKUIIXJKGGGAC-MDWQRVRSSA-N. The full InChI is InChI=1S/C40H40N4O9/c45-33-17-15-31(32-16-18-35(47)43-37(32)33)34(46)22-41-21-25-11-13-26(14-12-25)38(49)44-19-5-9-29(23-44)42-36(48)24-53-30-10-4-8-28(20-30)40(52,39(50)51)27-6-2-1-3-7-27/h1-4,6-8,10-18,20,29,34,41,45-46,52H,5,9,19,21-24H2,(H,42,48)(H,43,47)(H,50,51)/t29-,34?,40?/m1/s1.

What are the key properties of 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid?

2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid has a molecular weight of 720.78 g/mol, XLogP of 3.18, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[2-[[(3R)-1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-3-yl]amino]-2-oxoethoxy]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 175042941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).