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

C39H34FN3O8S — CID 155433161

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

(2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 155433161) has the molecular formula C39H34FN3O8S and a molecular weight of 723.78 g/mol. Its IUPAC name is (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid
• PubChem CID: 155433161
• Molecular Formula: C39H34FN3O8S
• Molecular Weight: 723.78 g/mol
• Exact Mass: 723.21
• IUPAC Name: (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid
• SMILES: COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(C(=O)NCc2ccsc2-c2cccc([C@](O)(C(=O)O)c3ccccc3)c2)c1F
• InChI: InChI=1S/C39H34FN3O8S/c1-51-35-23(19-41-21-31(45)27-12-14-30(44)34-28(27)13-15-32(46)43-34)10-11-29(33(35)40)37(47)42-20-24-16-17-52-36(24)22-6-5-9-26(18-22)39(50,38(48)49)25-7-3-2-4-8-25/h2-18,31,41,44-45,50H,19-21H2,1H3,(H,42,47)(H,43,46)(H,48,49)/t31-,39-/m0/s1
• InChIKey: KSESQADHICIMGT-XSEQESSCSA-N
• XLogP: 5.18
• TPSA: 181.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.78
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid (CID 155433161) is (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid is COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(C(=O)NCc2ccsc2-c2cccc([C@](O)(C(=O)O)c3ccccc3)c2)c1F.

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

The InChIKey is KSESQADHICIMGT-XSEQESSCSA-N. The full InChI is InChI=1S/C39H34FN3O8S/c1-51-35-23(19-41-21-31(45)27-12-14-30(44)34-28(27)13-15-32(46)43-34)10-11-29(33(35)40)37(47)42-20-24-16-17-52-36(24)22-6-5-9-26(18-22)39(50,38(48)49)25-7-3-2-4-8-25/h2-18,31,41,44-45,50H,19-21H2,1H3,(H,42,47)(H,43,46)(H,48,49)/t31-,39-/m0/s1.

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

(2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 723.78 g/mol, XLogP of 5.18, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 155433161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).