methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)

C183H157Cl10F14N21O23 — CID 159701717

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(C3=C(C)N(C)C(=O)N(C)C3C)c3cccnc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(C3=C(C)N(C)C(=O)N(C)C3C)c3cccnc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/2C32H34F5N5O4.3C31H24Cl2FN3O4.C26H17Cl4FN2O3/c2*1-7-25(32(35,36)37)39-19-14-22(33)27(23(34)15-19)29(43)40-24(30(44)46-6)13-18-10-11-20(21-9-8-12-38-28(18)21)26-16(2)41(4)31(45)42(5)17(26)3;3*1-16-21-15-18(34)10-12-25(21)37(2)30(39)26(16)19-11-9-17(28-20(19)6-5-13-35-28)14-24(31(40)41-3)36-29(38)27-22(32)7-4-8-23(27)33;1-36-26(35)21(33-25(34)23-17(27)5-2-6-18(23)28)10-13-7-8-15(16-4-3-9-32-24(13)16)22-19(29)11-14(31)12-20(22)30/h2*8-12,14-16,24-25,39H,7,13H2,1-6H3,(H,40,43);3*4-13,15,24H,14H2,1-3H3,(H,36,38);2-9,11-12,21H,10H2,1H3,(H,33,34)/t2*16?,24-,25+;3*24-;21-/m000000/s1
InChIKeyMXRZAZLXEWPPSH-LPXYBNFESA-N
MW3638.89 g/mol
LogP37.03
Rot. Bonds42

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate) (PubChem CID 159701717) has the molecular formula C183H157Cl10F14N21O23 and a molecular weight of 3638.89 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate).

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)
PubChem CID159701717
Molecular FormulaC183H157Cl10F14N21O23
Molecular Weight3638.89 g/mol
Exact Mass3631.84
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(C3=C(C)N(C)C(=O)N(C)C3C)c3cccnc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(C3=C(C)N(C)C(=O)N(C)C3C)c3cccnc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/2C32H34F5N5O4.3C31H24Cl2FN3O4.C26H17Cl4FN2O3/c2*1-7-25(32(35,36)37)39-19-14-22(33)27(23(34)15-19)29(43)40-24(30(44)46-6)13-18-10-11-20(21-9-8-12-38-28(18)21)26-16(2)41(4)31(45)42(5)17(26)3;3*1-16-21-15-18(34)10-12-25(21)37(2)30(39)26(16)19-11-9-17(28-20(19)6-5-13-35-28)14-24(31(40)41-3)36-29(38)27-22(32)7-4-8-23(27)33;1-36-26(35)21(33-25(34)23-17(27)5-2-6-18(23)28)10-13-7-8-15(16-4-3-9-32-24(13)16)22-19(29)11-14(31)12-20(22)30/h2*8-12,14-16,24-25,39H,7,13H2,1-6H3,(H,40,43);3*4-13,15,24H,14H2,1-3H3,(H,36,38);2-9,11-12,21H,10H2,1H3,(H,33,34)/t2*16?,24-,25+;3*24-;21-/m000000/s1
InChIKeyMXRZAZLXEWPPSH-LPXYBNFESA-N
XLogP37.03
TPSA546.90 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003638.89
LogP ≤ 537.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate) (CID 159701717) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate).
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate) is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(C3=C(C)N(C)C(=O)N(C)C3C)c3cccnc23)C(=O)OC)c(F)c1)C(F)(F)F.CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(C3=C(C)N(C)C(=O)N(C)C3C)c3cccnc23)C(=O)OC)c(F)c1)C(F)(F)F.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(C)c3cc(F)ccc3n(C)c2=O)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)?
The InChIKey is MXRZAZLXEWPPSH-LPXYBNFESA-N. The full InChI is InChI=1S/2C32H34F5N5O4.3C31H24Cl2FN3O4.C26H17Cl4FN2O3/c2*1-7-25(32(35,36)37)39-19-14-22(33)27(23(34)15-19)29(43)40-24(30(44)46-6)13-18-10-11-20(21-9-8-12-38-28(18)21)26-16(2)41(4)31(45)42(5)17(26)3;3*1-16-21-15-18(34)10-12-25(21)37(2)30(39)26(16)19-11-9-17(28-20(19)6-5-13-35-28)14-24(31(40)41-3)36-29(38)27-22(32)7-4-8-23(27)33;1-36-26(35)21(33-25(34)23-17(27)5-2-6-18(23)28)10-13-7-8-15(16-4-3-9-32-24(13)16)22-19(29)11-14(31)12-20(22)30/h2*8-12,14-16,24-25,39H,7,13H2,1-6H3,(H,40,43);3*4-13,15,24H,14H2,1-3H3,(H,36,38);2-9,11-12,21H,10H2,1H3,(H,33,34)/t2*16?,24-,25+;3*24-;21-/m000000/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate)?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate) has a molecular weight of 3638.89 g/mol, XLogP of 37.03, 42 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]propanoate;tris(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)quinolin-8-yl]propanoate);bis(methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[5-(1,3,4,6-tetramethyl-2-oxo-4H-pyrimidin-5-yl)quinolin-8-yl]propanoate) is sourced from PubChem (CID 159701717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).