3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid

C123H117Cl6F3N8O16 — CID 162140038

IUPAC3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2c(C)cc(Cl)cc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2cc(C)ccc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C31H30Cl2N2O4.C31H28ClF3N2O4.C31H31ClN2O4.C30H28Cl2N2O4/c1-3-4-25(20-5-7-22(8-6-20)31(38)35-16-14-28(36)37)30(21-9-11-23(32)12-10-21)39-27-13-15-34-29-19(2)17-24(33)18-26(27)29;1-2-5-23(19-8-10-21(11-9-19)30(40)36-17-16-28(38)39)29(20-12-14-22(32)15-13-20)41-26-18-27(31(33,34)35)37-25-7-4-3-6-24(25)26;1-3-4-25(21-6-8-23(9-7-21)31(37)34-18-16-29(35)36)30(22-10-12-24(32)13-11-22)38-28-15-17-33-27-19-20(2)5-14-26(27)28;1-2-3-24(19-4-6-21(7-5-19)30(37)34-17-15-28(35)36)29(20-8-10-22(31)11-9-20)38-27-14-16-33-26-18-23(32)12-13-25(26)27/h5-13,15,17-18,25,30H,3-4,14,16H2,1-2H3,(H,35,38)(H,36,37);3-4,6-15,18,23,29H,2,5,16-17H2,1H3,(H,36,40)(H,38,39);5-15,17,19,25,30H,3-4,16,18H2,1-2H3,(H,34,37)(H,35,36);4-14,16,18,24,29H,2-3,15,17H2,1H3,(H,34,37)(H,35,36)/t25-,30+;23-,29+;25-,30+;24-,29+/m1111/s1
InChIKeyZJUPAPIEDVOHKL-ACQPADPZSA-N
MW2233.04 g/mol
LogP30.13
Rot. Bonds44

About 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 162140038) has the molecular formula C123H117Cl6F3N8O16 and a molecular weight of 2233.04 g/mol. Its IUPAC name is 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID162140038
Molecular FormulaC123H117Cl6F3N8O16
Molecular Weight2233.04 g/mol
Exact Mass2228.67
IUPAC Name3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2c(C)cc(Cl)cc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2cc(C)ccc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C31H30Cl2N2O4.C31H28ClF3N2O4.C31H31ClN2O4.C30H28Cl2N2O4/c1-3-4-25(20-5-7-22(8-6-20)31(38)35-16-14-28(36)37)30(21-9-11-23(32)12-10-21)39-27-13-15-34-29-19(2)17-24(33)18-26(27)29;1-2-5-23(19-8-10-21(11-9-19)30(40)36-17-16-28(38)39)29(20-12-14-22(32)15-13-20)41-26-18-27(31(33,34)35)37-25-7-4-3-6-24(25)26;1-3-4-25(21-6-8-23(9-7-21)31(37)34-18-16-29(35)36)30(22-10-12-24(32)13-11-22)38-28-15-17-33-27-19-20(2)5-14-26(27)28;1-2-3-24(19-4-6-21(7-5-19)30(37)34-17-15-28(35)36)29(20-8-10-22(31)11-9-20)38-27-14-16-33-26-18-23(32)12-13-25(26)27/h5-13,15,17-18,25,30H,3-4,14,16H2,1-2H3,(H,35,38)(H,36,37);3-4,6-15,18,23,29H,2,5,16-17H2,1H3,(H,36,40)(H,38,39);5-15,17,19,25,30H,3-4,16,18H2,1-2H3,(H,34,37)(H,35,36);4-14,16,18,24,29H,2-3,15,17H2,1H3,(H,34,37)(H,35,36)/t25-,30+;23-,29+;25-,30+;24-,29+/m1111/s1
InChIKeyZJUPAPIEDVOHKL-ACQPADPZSA-N
XLogP30.13
TPSA354.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002233.04
LogP ≤ 530.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid (CID 162140038) is 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1cc(C(F)(F)F)nc2ccccc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2c(C)cc(Cl)cc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2cc(C)ccc12)c1ccc(Cl)cc1.CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@@H](Oc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZJUPAPIEDVOHKL-ACQPADPZSA-N. The full InChI is InChI=1S/C31H30Cl2N2O4.C31H28ClF3N2O4.C31H31ClN2O4.C30H28Cl2N2O4/c1-3-4-25(20-5-7-22(8-6-20)31(38)35-16-14-28(36)37)30(21-9-11-23(32)12-10-21)39-27-13-15-34-29-19(2)17-24(33)18-26(27)29;1-2-5-23(19-8-10-21(11-9-19)30(40)36-17-16-28(38)39)29(20-12-14-22(32)15-13-20)41-26-18-27(31(33,34)35)37-25-7-4-3-6-24(25)26;1-3-4-25(21-6-8-23(9-7-21)31(37)34-18-16-29(35)36)30(22-10-12-24(32)13-11-22)38-28-15-17-33-27-19-20(2)5-14-26(27)28;1-2-3-24(19-4-6-21(7-5-19)30(37)34-17-15-28(35)36)29(20-8-10-22(31)11-9-20)38-27-14-16-33-26-18-23(32)12-13-25(26)27/h5-13,15,17-18,25,30H,3-4,14,16H2,1-2H3,(H,35,38)(H,36,37);3-4,6-15,18,23,29H,2,5,16-17H2,1H3,(H,36,40)(H,38,39);5-15,17,19,25,30H,3-4,16,18H2,1-2H3,(H,34,37)(H,35,36);4-14,16,18,24,29H,2-3,15,17H2,1H3,(H,34,37)(H,35,36)/t25-,30+;23-,29+;25-,30+;24-,29+/m1111/s1.
What are the key properties of 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 2233.04 g/mol, XLogP of 30.13, 44 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R,2R)-1-(6-chloro-8-methylquinolin-4-yl)oxy-1-(4-chlorophenyl)pentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-(7-methylquinolin-4-yl)oxypentan-2-yl]benzoyl]amino]propanoic acid;3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 162140038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).