5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid

C37H44N4O7S — CID 68558096

IUPAC5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid
SMILESO=CO.O=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2[nH]1
InChIInChI=1S/C36H42N4O5S.CH2O2/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25;2-1-3/h1,3-4,7-8,11-16,21,25,32,37-38,41-42,44H,2,5-6,9-10,17-20,22-23H2,(H,40,43);1H,(H,2,3)/t32-,36-;/m0./s1
InChIKeyBTWKVMXSDQKTJN-YZWUSWNESA-N
MW688.85 g/mol
LogP5.00
Rot. Bonds14

About 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid

5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid (PubChem CID 68558096) has the molecular formula C37H44N4O7S and a molecular weight of 688.85 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid.

Molecular Properties

Compound Name5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid
PubChem CID68558096
Molecular FormulaC37H44N4O7S
Molecular Weight688.85 g/mol
Exact Mass688.29
IUPAC Name5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid
SMILESO=CO.O=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2[nH]1
InChIInChI=1S/C36H42N4O5S.CH2O2/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25;2-1-3/h1,3-4,7-8,11-16,21,25,32,37-38,41-42,44H,2,5-6,9-10,17-20,22-23H2,(H,40,43);1H,(H,2,3)/t32-,36-;/m0./s1
InChIKeyBTWKVMXSDQKTJN-YZWUSWNESA-N
XLogP5.00
TPSA180.94 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 55.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1R)-2-[2-[5-[[2-[2-(cyclobutyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 68557683
5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 24811776
5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 44815228
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 66908747
7-[(1R)-2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
CID 87728117
8-hydroxy-5-[1-hydroxy-2-[8-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]ethyl]-1H-quinolin-2-one
CID 143623962
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate
CID 143623970
[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium
CID 24811779
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 25016011
7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 25016788
[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate
CID 87495986
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid?
The IUPAC name of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid (CID 68558096) is 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid.
What is the SMILES notation for 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid?
The canonical SMILES for 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid is O=CO.O=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid?
The InChIKey is BTWKVMXSDQKTJN-YZWUSWNESA-N. The full InChI is InChI=1S/C36H42N4O5S.CH2O2/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25;2-1-3/h1,3-4,7-8,11-16,21,25,32,37-38,41-42,44H,2,5-6,9-10,17-20,22-23H2,(H,40,43);1H,(H,2,3)/t32-,36-;/m0./s1.
What are the key properties of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid?
5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid has a molecular weight of 688.85 g/mol, XLogP of 5.00, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid is sourced from PubChem (CID 68558096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).