(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

C113H120F3N9O16S3 — CID 158763660

IUPAC(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
SMILESCC(C)Oc1cc(-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(F)(F)F.CCCCC(=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)c(C)c1.COc1ccccc1-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
InChIInChI=1S/C39H39N3O5S.C38H43N3O5S.C36H38F3N3O6S/c1-24(38(45)46)42-37(44)29(21-32(43)34-18-19-35(48-34)39(2,3)4)20-25-10-12-28(13-11-25)36-40-22-30(23-41-36)26-14-16-27(17-15-26)31-8-6-7-9-33(31)47-5;1-7-8-9-31(42)27-14-15-30(23(2)18-27)29-21-39-35(40-22-29)26-12-10-25(11-13-26)19-28(36(44)41-24(3)37(45)46)20-32(43)33-16-17-34(47-33)38(4,5)6;1-20(2)47-29-17-24(11-12-28(29)48-36(37,38)39)26-18-40-32(41-19-26)23-9-7-22(8-10-23)15-25(33(44)42-21(3)34(45)46)16-27(43)30-13-14-31(49-30)35(4,5)6/h6-19,22-24,29H,20-21H2,1-5H3,(H,42,44)(H,45,46);10-18,21-22,24,28H,7-9,19-20H2,1-6H3,(H,41,44)(H,45,46);7-14,17-21,25H,15-16H2,1-6H3,(H,42,44)(H,45,46)/t24-,29-;24-,28-;21-,25-/m111/s1
InChIKeyIOZIIAPVLPLFDE-IDKHSWALSA-N
MW2013.44 g/mol
LogP23.61
Rot. Bonds39

About (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

(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 (PubChem CID 158763660) has the molecular formula C113H120F3N9O16S3 and a molecular weight of 2013.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158763660
Molecular FormulaC113H120F3N9O16S3
Molecular Weight2013.44 g/mol
Exact Mass2011.80
IUPAC Name(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
SMILESCC(C)Oc1cc(-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(F)(F)F.CCCCC(=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)c(C)c1.COc1ccccc1-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
InChIInChI=1S/C39H39N3O5S.C38H43N3O5S.C36H38F3N3O6S/c1-24(38(45)46)42-37(44)29(21-32(43)34-18-19-35(48-34)39(2,3)4)20-25-10-12-28(13-11-25)36-40-22-30(23-41-36)26-14-16-27(17-15-26)31-8-6-7-9-33(31)47-5;1-7-8-9-31(42)27-14-15-30(23(2)18-27)29-21-39-35(40-22-29)26-12-10-25(11-13-26)19-28(36(44)41-24(3)37(45)46)20-32(43)33-16-17-34(47-33)38(4,5)6;1-20(2)47-29-17-24(11-12-28(29)48-36(37,38)39)26-18-40-32(41-19-26)23-9-7-22(8-10-23)15-25(33(44)42-21(3)34(45)46)16-27(43)30-13-14-31(49-30)35(4,5)6/h6-19,22-24,29H,20-21H2,1-5H3,(H,42,44)(H,45,46);10-18,21-22,24,28H,7-9,19-20H2,1-6H3,(H,41,44)(H,45,46);7-14,17-21,25H,15-16H2,1-6H3,(H,42,44)(H,45,46)/t24-,29-;24-,28-;21-,25-/m111/s1
InChIKeyIOZIIAPVLPLFDE-IDKHSWALSA-N
XLogP23.61
TPSA372.51 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002013.44
LogP ≤ 523.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-3-[4-[5-(3-butoxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 117748794
2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 117748844
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748895
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117748903
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[2-fluoro-4-methoxy-3-(2-methylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749086
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749161
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749205
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-(cyclopropylmethoxy)-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 117749209
5-tert-butyl-N-[3-[4-[5-(3-cyclopentyloxy-2-fluoro-4-methoxyphenyl)pyrimidin-2-yl]phenyl]-1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 123205869
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123258436
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-ethoxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123318298
2-[[2-[(5-Tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-propan-2-yloxy-4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 123526299

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1cc(-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(F)(F)F.CCCCC(=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)c(C)c1.COc1ccccc1-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.
What is the InChIKey of (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?
The InChIKey is IOZIIAPVLPLFDE-IDKHSWALSA-N. The full InChI is InChI=1S/C39H39N3O5S.C38H43N3O5S.C36H38F3N3O6S/c1-24(38(45)46)42-37(44)29(21-32(43)34-18-19-35(48-34)39(2,3)4)20-25-10-12-28(13-11-25)36-40-22-30(23-41-36)26-14-16-27(17-15-26)31-8-6-7-9-33(31)47-5;1-7-8-9-31(42)27-14-15-30(23(2)18-27)29-21-39-35(40-22-29)26-12-10-25(11-13-26)19-28(36(44)41-24(3)37(45)46)20-32(43)33-16-17-34(47-33)38(4,5)6;1-20(2)47-29-17-24(11-12-28(29)48-36(37,38)39)26-18-40-32(41-19-26)23-9-7-22(8-10-23)15-25(33(44)42-21(3)34(45)46)16-27(43)30-13-14-31(49-30)35(4,5)6/h6-19,22-24,29H,20-21H2,1-5H3,(H,42,44)(H,45,46);10-18,21-22,24,28H,7-9,19-20H2,1-6H3,(H,41,44)(H,45,46);7-14,17-21,25H,15-16H2,1-6H3,(H,42,44)(H,45,46)/t24-,29-;24-,28-;21-,25-/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 2013.44 g/mol, XLogP of 23.61, 39 rotatable bonds, 6 hydrogen bond donors, and 22 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-(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 is sourced from PubChem (CID 158763660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).