2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid

C39H35N5O8 — CID 155433059

About 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid

2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid (PubChem CID 155433059) has the molecular formula C39H35N5O8 and a molecular weight of 701.74 g/mol. Its IUPAC name is 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid
• PubChem CID: 155433059
• Molecular Formula: C39H35N5O8
• Molecular Weight: 701.74 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid
• SMILES: COc1cc(C(=O)NCc2ccnc(-c3cccc(C(O)(C(=O)O)c4ccccc4)c3)n2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H35N5O8/c1-52-33-19-24(10-11-25(33)20-40-22-32(46)29-12-14-31(45)35-30(29)13-15-34(47)44-35)37(48)42-21-28-16-17-41-36(43-28)23-6-5-9-27(18-23)39(51,38(49)50)26-7-3-2-4-8-26/h2-19,32,40,45-46,51H,20-22H2,1H3,(H,42,48)(H,44,47)(H,49,50)
• InChIKey: KBUCTWHSBXVGRX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 206.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.74
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid (CID 155433059) is 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid.

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

The canonical SMILES for 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid is COc1cc(C(=O)NCc2ccnc(-c3cccc(C(O)(C(=O)O)c4ccccc4)c3)n2)ccc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is KBUCTWHSBXVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N5O8/c1-52-33-19-24(10-11-25(33)20-40-22-32(46)29-12-14-31(45)35-30(29)13-15-34(47)44-35)37(48)42-21-28-16-17-41-36(43-28)23-6-5-9-27(18-23)39(51,38(49)50)26-7-3-2-4-8-26/h2-19,32,40,45-46,51H,20-22H2,1H3,(H,42,48)(H,44,47)(H,49,50).

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

2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid has a molecular weight of 701.74 g/mol, XLogP of 3.77, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[3-[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyrimidin-2-yl]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 155433059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).