(2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C114H125ClF3N11O17S4 — CID 159178331

IUPAC(2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(C)COc1ncc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1Cl.CCCCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCOc1cc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C44H50N4O7S2.C35H39ClN4O5S.C35H36F3N3O5S/c1-7-8-23-48(28-31-11-17-36(55-6)18-12-31)57(53,54)37-19-15-32(16-20-37)35-26-45-41(46-27-35)33-13-9-30(10-14-33)24-34(42(50)47-29(2)43(51)52)25-38(49)39-21-22-40(56-39)44(3,4)5;1-20(2)19-45-33-27(36)14-25(16-39-33)26-17-37-31(38-18-26)23-9-7-22(8-10-23)13-24(32(42)40-21(3)34(43)44)15-28(41)29-11-12-30(46-29)35(4,5)6;1-6-46-27-15-23(14-26(17-27)35(36,37)38)25-18-39-31(40-19-25)22-9-7-21(8-10-22)13-24(32(43)41-20(2)33(44)45)16-28(42)29-11-12-30(47-29)34(3,4)5/h9-22,26-27,29,34H,7-8,23-25,28H2,1-6H3,(H,47,50)(H,51,52);7-12,14,16-18,20-21,24H,13,15,19H2,1-6H3,(H,40,42)(H,43,44);7-12,14-15,17-20,24H,6,13,16H2,1-5H3,(H,41,43)(H,44,45)/t29-,34-;21-,24-;20-,24-/m111/s1
InChIKeyKMOIVPYYURESRW-RPTBANIYSA-N
MW2142.03 g/mol
LogP23.07
Rot. Bonds43

About (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 159178331) has the molecular formula C114H125ClF3N11O17S4 and a molecular weight of 2142.03 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
PubChem CID159178331
Molecular FormulaC114H125ClF3N11O17S4
Molecular Weight2142.03 g/mol
Exact Mass2139.78
IUPAC Name(2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
SMILESCC(C)COc1ncc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1Cl.CCCCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCOc1cc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C44H50N4O7S2.C35H39ClN4O5S.C35H36F3N3O5S/c1-7-8-23-48(28-31-11-17-36(55-6)18-12-31)57(53,54)37-19-15-32(16-20-37)35-26-45-41(46-27-35)33-13-9-30(10-14-33)24-34(42(50)47-29(2)43(51)52)25-38(49)39-21-22-40(56-39)44(3,4)5;1-20(2)19-45-33-27(36)14-25(16-39-33)26-17-37-31(38-18-26)23-9-7-22(8-10-23)13-24(32(42)40-21(3)34(43)44)15-28(41)29-11-12-30(46-29)35(4,5)6;1-6-46-27-15-23(14-26(17-27)35(36,37)38)25-18-39-31(40-19-25)22-9-7-21(8-10-22)13-24(32(43)41-20(2)33(44)45)16-28(42)29-11-12-30(47-29)34(3,4)5/h9-22,26-27,29,34H,7-8,23-25,28H2,1-6H3,(H,47,50)(H,51,52);7-12,14,16-18,20-21,24H,13,15,19H2,1-6H3,(H,40,42)(H,43,44);7-12,14-15,17-20,24H,6,13,16H2,1-5H3,(H,41,43)(H,44,45)/t29-,34-;21-,24-;20-,24-/m111/s1
InChIKeyKMOIVPYYURESRW-RPTBANIYSA-N
XLogP23.07
TPSA405.71 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002142.03
LogP ≤ 523.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 159178331) is (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is CC(C)COc1ncc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1Cl.CCCCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.CCOc1cc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is KMOIVPYYURESRW-RPTBANIYSA-N. The full InChI is InChI=1S/C44H50N4O7S2.C35H39ClN4O5S.C35H36F3N3O5S/c1-7-8-23-48(28-31-11-17-36(55-6)18-12-31)57(53,54)37-19-15-32(16-20-37)35-26-45-41(46-27-35)33-13-9-30(10-14-33)24-34(42(50)47-29(2)43(51)52)25-38(49)39-21-22-40(56-39)44(3,4)5;1-20(2)19-45-33-27(36)14-25(16-39-33)26-17-37-31(38-18-26)23-9-7-22(8-10-23)13-24(32(42)40-21(3)34(43)44)15-28(41)29-11-12-30(46-29)35(4,5)6;1-6-46-27-15-23(14-26(17-27)35(36,37)38)25-18-39-31(40-19-25)22-9-7-21(8-10-22)13-24(32(43)41-20(2)33(44)45)16-28(42)29-11-12-30(47-29)34(3,4)5/h9-22,26-27,29,34H,7-8,23-25,28H2,1-6H3,(H,47,50)(H,51,52);7-12,14,16-18,20-21,24H,13,15,19H2,1-6H3,(H,40,42)(H,43,44);7-12,14-15,17-20,24H,6,13,16H2,1-5H3,(H,41,43)(H,44,45)/t29-,34-;21-,24-;20-,24-/m111/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 2142.03 g/mol, XLogP of 23.07, 43 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[4-[5-[4-[butyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 159178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).