(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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid

C120H123N11O14S3 — CID 158607598

IUPAC(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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
SMILESCCCCC(=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.C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cn2)cc1)C(=O)O.Cc1cccc(Oc2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cn2)c1
InChIInChI=1S/C44H42N4O4S.C38H38N4O5S.C38H43N3O5S/c1-29(43(51)52)47-42(50)33(26-38(49)39-23-24-40(53-39)44(2,3)4)25-30-15-17-32(18-16-30)41-45-27-34(28-46-41)31-19-21-37(22-20-31)48(35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-23-7-6-8-30(17-23)47-34-16-13-27(20-39-34)29-21-40-35(41-22-29)26-11-9-25(10-12-26)18-28(36(44)42-24(2)37(45)46)19-31(43)32-14-15-33(48-32)38(3,4)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/h5-24,27-29,33H,25-26H2,1-4H3,(H,47,50)(H,51,52);6-17,20-22,24,28H,18-19H2,1-5H3,(H,42,44)(H,45,46);10-18,21-22,24,28H,7-9,19-20H2,1-6H3,(H,41,44)(H,45,46)/t29-,33-;2*24-,28-/m111/s1
InChIKeyHWKSIAGCXUNEST-GNMSBEQZSA-N
MW2039.57 g/mol
LogP25.22
Rot. Bonds39

About (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid (PubChem CID 158607598) has the molecular formula C120H123N11O14S3 and a molecular weight of 2039.57 g/mol. Its IUPAC name is (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)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-(2-methyl-4-pentanoylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
PubChem CID158607598
Molecular FormulaC120H123N11O14S3
Molecular Weight2039.57 g/mol
Exact Mass2037.84
IUPAC Name(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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
SMILESCCCCC(=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.C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cn2)cc1)C(=O)O.Cc1cccc(Oc2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cn2)c1
InChIInChI=1S/C44H42N4O4S.C38H38N4O5S.C38H43N3O5S/c1-29(43(51)52)47-42(50)33(26-38(49)39-23-24-40(53-39)44(2,3)4)25-30-15-17-32(18-16-30)41-45-27-34(28-46-41)31-19-21-37(22-20-31)48(35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-23-7-6-8-30(17-23)47-34-16-13-27(20-39-34)29-21-40-35(41-22-29)26-11-9-25(10-12-26)18-28(36(44)42-24(2)37(45)46)19-31(43)32-14-15-33(48-32)38(3,4)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/h5-24,27-29,33H,25-26H2,1-4H3,(H,47,50)(H,51,52);6-17,20-22,24,28H,18-19H2,1-5H3,(H,42,44)(H,45,46);10-18,21-22,24,28H,7-9,19-20H2,1-6H3,(H,41,44)(H,45,46)/t29-,33-;2*24-,28-/m111/s1
InChIKeyHWKSIAGCXUNEST-GNMSBEQZSA-N
XLogP25.22
TPSA370.18 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002039.57
LogP ≤ 525.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 153044487
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-ethoxyphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 147415421
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157348837
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[3-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 158411650
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 148796806
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
CID 158454483
2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-(dimethylamino)propanoic acid
CID 146782813
(2R)-2-[[(2R)-4-(4-tert-butyl-3-methoxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 157482544
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-cyclopropylacetic acid
CID 158330926
(2R)-2-[[(2R)-4-(3-fluoro-4-hydroxyphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid
CID 153272064
5-tert-butyl-N-[(2S)-1-(2,3-dihydroxypropylamino)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxopropan-2-yl]thiophene-2-carboxamide;(2S)-2-[[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]methyl]-3-hydroxypropanoic acid;6-[[4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]hexanoic acid
CID 159897554
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 121406676

Frequently Asked Questions

What is the IUPAC name of (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)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-(2-methyl-4-pentanoylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid (CID 158607598) is (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)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-(2-methyl-4-pentanoylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)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-(2-methyl-4-pentanoylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid is 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.C[C@@H](NC(=O)[C@@H](CC(=O)c1ccc(C(C)(C)C)s1)Cc1ccc(-c2ncc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cn2)cc1)C(=O)O.Cc1cccc(Oc2ccc(-c3cnc(-c4ccc(C[C@H](CC(=O)c5ccc(C(C)(C)C)s5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cn2)c1.
What is the InChIKey of (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid?
The InChIKey is HWKSIAGCXUNEST-GNMSBEQZSA-N. The full InChI is InChI=1S/C44H42N4O4S.C38H38N4O5S.C38H43N3O5S/c1-29(43(51)52)47-42(50)33(26-38(49)39-23-24-40(53-39)44(2,3)4)25-30-15-17-32(18-16-30)41-45-27-34(28-46-41)31-19-21-37(22-20-31)48(35-11-7-5-8-12-35)36-13-9-6-10-14-36;1-23-7-6-8-30(17-23)47-34-16-13-27(20-39-34)29-21-40-35(41-22-29)26-11-9-25(10-12-26)18-28(36(44)42-24(2)37(45)46)19-31(43)32-14-15-33(48-32)38(3,4)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/h5-24,27-29,33H,25-26H2,1-4H3,(H,47,50)(H,51,52);6-17,20-22,24,28H,18-19H2,1-5H3,(H,42,44)(H,45,46);10-18,21-22,24,28H,7-9,19-20H2,1-6H3,(H,41,44)(H,45,46)/t29-,33-;2*24-,28-/m111/s1.
What are the key properties of (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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]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)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid has a molecular weight of 2039.57 g/mol, XLogP of 25.22, 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-(2-methyl-4-pentanoylphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[6-(3-methylphenoxy)-3-pyridinyl]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-(N-phenylanilino)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 158607598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).