(2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid

C38H35N5O7 — CID 155433115

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

(2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid (PubChem CID 155433115) has the molecular formula C38H35N5O7 and a molecular weight of 673.73 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid
• PubChem CID: 155433115
• Molecular Formula: C38H35N5O7
• Molecular Weight: 673.73 g/mol
• Exact Mass: 673.25
• IUPAC Name: (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid
• SMILES: Cn1nc(C(=O)NCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc([C@](O)(C(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C38H35N5O7/c1-43-31(25-6-5-9-27(18-25)38(50,37(48)49)26-7-3-2-4-8-26)19-30(42-43)36(47)40-21-24-12-10-23(11-13-24)20-39-22-33(45)28-14-16-32(44)35-29(28)15-17-34(46)41-35/h2-19,33,39,44-45,50H,20-22H2,1H3,(H,40,47)(H,41,46)(H,48,49)/t33-,38-/m0/s1
• InChIKey: FFOTXFCOZSYKDJ-BAOFOTJISA-N
• XLogP: 3.71
• TPSA: 189.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid (CID 155433115) is (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid is Cn1nc(C(=O)NCc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1cccc([C@](O)(C(=O)O)c2ccccc2)c1.

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

The InChIKey is FFOTXFCOZSYKDJ-BAOFOTJISA-N. The full InChI is InChI=1S/C38H35N5O7/c1-43-31(25-6-5-9-27(18-25)38(50,37(48)49)26-7-3-2-4-8-26)19-30(42-43)36(47)40-21-24-12-10-23(11-13-24)20-39-22-33(45)28-14-16-32(44)35-29(28)15-17-34(46)41-35/h2-19,33,39,44-45,50H,20-22H2,1H3,(H,40,47)(H,41,46)(H,48,49)/t33-,38-/m0/s1.

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

(2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid has a molecular weight of 673.73 g/mol, XLogP of 3.71, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-2-[3-[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methylcarbamoyl]-1-methylpyrazol-5-yl]phenyl]-2-phenylacetic acid is sourced from PubChem (CID 155433115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).