(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

C146H150FN15O19S4 — CID 157071971

IUPAC(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3cc4ccccc4cc3O)cn2)cc1)C(=O)O.C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)C(=O)O.Cc1cc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)ccc1OC(C)C.Cc1cc(C)n(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)n1
InChIInChI=1S/C37H35FN4O5S.C37H39N5O4S.C36H35N3O5S.C36H41N3O5S/c1-22(36(45)46)42-35(44)26(18-29(43)31-14-15-32(48-31)37(2,3)4)17-23-9-11-24(12-10-23)34-40-20-27(21-41-34)25-13-16-33(39-19-25)47-30-8-6-5-7-28(30)38;1-22-17-23(2)42(41-22)30-13-11-26(12-14-30)29-20-38-34(39-21-29)27-9-7-25(8-10-27)18-28(35(44)40-24(3)36(45)46)19-31(43)32-15-16-33(47-32)37(4,5)6;1-21(35(43)44)39-34(42)26(18-30(41)31-13-14-32(45-31)36(2,3)4)15-22-9-11-23(12-10-22)33-37-19-27(20-38-33)28-16-24-7-5-6-8-25(24)17-29(28)40;1-21(2)44-30-13-12-26(16-22(30)3)28-19-37-33(38-20-28)25-10-8-24(9-11-25)17-27(34(41)39-23(4)35(42)43)18-29(40)31-14-15-32(45-31)36(5,6)7/h5-16,19-22,26H,17-18H2,1-4H3,(H,42,44)(H,45,46);7-17,20-21,24,28H,18-19H2,1-6H3,(H,40,44)(H,45,46);5-14,16-17,19-21,26,40H,15,18H2,1-4H3,(H,39,42)(H,43,44);8-16,19-21,23,27H,17-18H2,1-7H3,(H,39,41)(H,42,43)/t22-,26-;24-,28-;21-,26-;23-,27-/m1111/s1
InChIKeyACNPIBRHRSQONR-JUOJKOETSA-N
MW2566.16 g/mol
LogP28.85
Rot. Bonds45

About (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 157071971) has the molecular formula C146H150FN15O19S4 and a molecular weight of 2566.16 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
PubChem CID157071971
Molecular FormulaC146H150FN15O19S4
Molecular Weight2566.16 g/mol
Exact Mass2564.01
IUPAC Name(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3cc4ccccc4cc3O)cn2)cc1)C(=O)O.C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)C(=O)O.Cc1cc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)ccc1OC(C)C.Cc1cc(C)n(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)n1
InChIInChI=1S/C37H35FN4O5S.C37H39N5O4S.C36H35N3O5S.C36H41N3O5S/c1-22(36(45)46)42-35(44)26(18-29(43)31-14-15-32(48-31)37(2,3)4)17-23-9-11-24(12-10-23)34-40-20-27(21-41-34)25-13-16-33(39-19-25)47-30-8-6-5-7-28(30)38;1-22-17-23(2)42(41-22)30-13-11-26(12-14-30)29-20-38-34(39-21-29)27-9-7-25(8-10-27)18-28(35(44)40-24(3)36(45)46)19-31(43)32-15-16-33(47-32)37(4,5)6;1-21(35(43)44)39-34(42)26(18-30(41)31-13-14-32(45-31)36(2,3)4)15-22-9-11-23(12-10-22)33-37-19-27(20-38-33)28-16-24-7-5-6-8-25(24)17-29(28)40;1-21(2)44-30-13-12-26(16-22(30)3)28-19-37-33(38-20-28)25-10-8-24(9-11-25)17-27(34(41)39-23(4)35(42)43)18-29(40)31-14-15-32(45-31)36(5,6)7/h5-16,19-22,26H,17-18H2,1-4H3,(H,42,44)(H,45,46);7-17,20-21,24,28H,18-19H2,1-6H3,(H,40,44)(H,45,46);5-14,16-17,19-21,26,40H,15,18H2,1-4H3,(H,39,42)(H,43,44);8-16,19-21,23,27H,17-18H2,1-7H3,(H,39,41)(H,42,43)/t22-,26-;24-,28-;21-,26-;23-,27-/m1111/s1
InChIKeyACNPIBRHRSQONR-JUOJKOETSA-N
XLogP28.85
TPSA506.40 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002566.16
LogP ≤ 528.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157955054
CID 158553451
CID 158553451
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2-methoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(2-methyl-4-pentanoylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 158763660
(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(hexylamino)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 159091479
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid;2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-methoxypropanoic acid;2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-methylsulfonylbutanoic acid;(2S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-pyrazol-1-ylpropanoic acid;2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid;1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]azetidine-2-carboxylic acid
CID 160017288
CID 160053814
CID 160053814
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 160274578
CID 160793292
CID 160793292
(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-(5-propylthiophen-2-yl)butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
CID 161856922
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157220725
2-[[(2R)-2-[[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-(5-tert-butylthiophen-2-yl)-4-oxobutanoyl]amino]acetic acid;3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid;(3R)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-3-carboxylic acid
CID 157258673
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(1-hexoxy-3H-isoindol-5-yl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(6-hexoxy-3-pyridinyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(5-phenylmethoxypyrimidin-2-yl)phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-octoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 157296062

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (CID 157071971) is (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3cc4ccccc4cc3O)cn2)cc1)C(=O)O.C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(Oc4ccccc4F)nc3)cn2)cc1)C(=O)O.Cc1cc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)ccc1OC(C)C.Cc1cc(C)n(-c2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)n1.
What is the InChIKey of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is ACNPIBRHRSQONR-JUOJKOETSA-N. The full InChI is InChI=1S/C37H35FN4O5S.C37H39N5O4S.C36H35N3O5S.C36H41N3O5S/c1-22(36(45)46)42-35(44)26(18-29(43)31-14-15-32(48-31)37(2,3)4)17-23-9-11-24(12-10-23)34-40-20-27(21-41-34)25-13-16-33(39-19-25)47-30-8-6-5-7-28(30)38;1-22-17-23(2)42(41-22)30-13-11-26(12-14-30)29-20-38-34(39-21-29)27-9-7-25(8-10-27)18-28(35(44)40-24(3)36(45)46)19-31(43)32-15-16-33(47-32)37(4,5)6;1-21(35(43)44)39-34(42)26(18-30(41)31-13-14-32(45-31)36(2,3)4)15-22-9-11-23(12-10-22)33-37-19-27(20-38-33)28-16-24-7-5-6-8-25(24)17-29(28)40;1-21(2)44-30-13-12-26(16-22(30)3)28-19-37-33(38-20-28)25-10-8-24(9-11-25)17-27(34(41)39-23(4)35(42)43)18-29(40)31-14-15-32(45-31)36(5,6)7/h5-16,19-22,26H,17-18H2,1-4H3,(H,42,44)(H,45,46);7-17,20-21,24,28H,18-19H2,1-6H3,(H,40,44)(H,45,46);5-14,16-17,19-21,26,40H,15,18H2,1-4H3,(H,39,42)(H,43,44);8-16,19-21,23,27H,17-18H2,1-7H3,(H,39,41)(H,42,43)/t22-,26-;24-,28-;21-,26-;23-,27-/m1111/s1.
What are the key properties of (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid?
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 2566.16 g/mol, XLogP of 28.85, 45 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(3,5-dimethylpyrazol-1-yl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(2-fluorophenoxy)-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-hydroxynaphthalen-2-yl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(3-methyl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 157071971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).