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

C39H34FN3O7S — CID 155433091

IUPAC2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid
SMILESCc1cc(C(=O)NCc2ccc(-c3cccc(C(O)(C(=O)O)c4ccccc4)c3)s2)c(F)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C39H34FN3O7S/c1-22-16-30(31(40)18-24(22)19-41-21-33(45)28-11-13-32(44)36-29(28)12-15-35(46)43-36)37(47)42-20-27-10-14-34(51-27)23-6-5-9-26(17-23)39(50,38(48)49)25-7-3-2-4-8-25/h2-18,33,41,44-45,50H,19-21H2,1H3,(H,42,47)(H,43,46)(H,48,49)
InChIKeyWMBKWFUKNYWNMN-UHFFFAOYSA-N
MW707.78 g/mol
LogP5.48
Rot. Bonds12

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

2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid (PubChem CID 155433091) has the molecular formula C39H34FN3O7S and a molecular weight of 707.78 g/mol. Its IUPAC name is 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid
PubChem CID155433091
Molecular FormulaC39H34FN3O7S
Molecular Weight707.78 g/mol
Exact Mass707.21
IUPAC Name2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid
SMILESCc1cc(C(=O)NCc2ccc(-c3cccc(C(O)(C(=O)O)c4ccccc4)c3)s2)c(F)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIInChI=1S/C39H34FN3O7S/c1-22-16-30(31(40)18-24(22)19-41-21-33(45)28-11-13-32(44)36-29(28)12-15-35(46)43-36)37(47)42-20-27-10-14-34(51-27)23-6-5-9-26(17-23)39(50,38(48)49)25-7-3-2-4-8-25/h2-18,33,41,44-45,50H,19-21H2,1H3,(H,42,47)(H,43,46)(H,48,49)
InChIKeyWMBKWFUKNYWNMN-UHFFFAOYSA-N
XLogP5.48
TPSA171.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 55.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid with MolForge

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Related Compounds

(2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid
CID 155433088
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 155441191
(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
(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[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-phenylacetate
CID 134180599
(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180040
2-hydroxy-2-[3-[6-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]pyridazin-3-yl]phenyl]-2-phenylacetic acid
CID 155433166
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
(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
(2S)-2-[3-[2-[[3-[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxybenzoyl]amino]cyclobutyl]amino]-2-oxoethoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 122455483
(2S)-2-hydroxy-2-[3-[6-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylcarbamoyl]pyrazin-2-yl]phenyl]-2-phenylacetic acid
CID 155433154
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
2-hydroxy-2-[3-[[4-[[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-phenylacetic acid
CID 122461837

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid?
The IUPAC name of 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid (CID 155433091) is 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid.
What is the SMILES notation for 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid?
The canonical SMILES for 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid is Cc1cc(C(=O)NCc2ccc(-c3cccc(C(O)(C(=O)O)c4ccccc4)c3)s2)c(F)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.
What is the InChIKey of 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid?
The InChIKey is WMBKWFUKNYWNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN3O7S/c1-22-16-30(31(40)18-24(22)19-41-21-33(45)28-11-13-32(44)36-29(28)12-15-35(46)43-36)37(47)42-20-27-10-14-34(51-27)23-6-5-9-26(17-23)39(50,38(48)49)25-7-3-2-4-8-25/h2-18,33,41,44-45,50H,19-21H2,1H3,(H,42,47)(H,43,46)(H,48,49).
What are the key properties of 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid?
2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid has a molecular weight of 707.78 g/mol, XLogP of 5.48, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[[2-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetic acid is sourced from PubChem (CID 155433091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).