(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid

C241H254N20O26 — CID 162222060

IUPAC(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(-c5ccccc5)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(N5CCCCC5)c4)cn3)cc2)C(=O)O)cc1.CCCCCCCOc1cccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.CCCCCCCOc1ccccc1-c1cnc(-c2ccc(CC(CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)cc2)nc1.COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cc1OC.COc1cccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.Cc1cccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1
InChIInChI=1S/2C38H44N2O4.C36H33N3O3.C35H38N4O3.C32H33N3O5.C31H31N3O4.C31H31N3O3/c1-5-6-7-8-11-22-44-35-13-10-9-12-33(35)31-25-39-36(40-26-31)29-16-14-27(15-17-29)23-30(37(42)43)24-34(41)28-18-20-32(21-19-28)38(2,3)4;1-5-6-7-8-9-21-44-34-12-10-11-30(23-34)32-25-39-36(40-26-32)29-15-13-27(14-16-29)22-31(37(42)43)24-35(41)28-17-19-33(20-18-28)38(2,3)4;1-36(2,3)31-18-16-27(17-19-31)34(40)39-32(35(41)42)20-24-12-14-26(15-13-24)33-37-22-30(23-38-33)29-11-7-10-28(21-29)25-8-5-4-6-9-25;1-35(2,3)29-16-14-26(15-17-29)33(40)38-31(34(41)42)20-24-10-12-25(13-11-24)32-36-22-28(23-37-32)27-8-7-9-30(21-27)39-18-5-4-6-19-39;1-32(2,3)25-13-10-22(11-14-25)30(36)35-26(31(37)38)16-20-6-8-21(9-7-20)29-33-18-24(19-34-29)23-12-15-27(39-4)28(17-23)40-5;1-31(2,3)25-14-12-22(13-15-25)29(35)34-27(30(36)37)16-20-8-10-21(11-9-20)28-32-18-24(19-33-28)23-6-5-7-26(17-23)38-4;1-20-6-5-7-24(16-20)25-18-32-28(33-19-25)22-10-8-21(9-11-22)17-27(30(36)37)34-29(35)23-12-14-26(15-13-23)31(2,3)4/h9-10,12-21,25-26,30H,5-8,11,22-24H2,1-4H3,(H,42,43);10-20,23,25-26,31H,5-9,21-22,24H2,1-4H3,(H,42,43);4-19,21-23,32H,20H2,1-3H3,(H,39,40)(H,41,42);7-17,21-23,31H,4-6,18-20H2,1-3H3,(H,38,40)(H,41,42);6-15,17-19,26H,16H2,1-5H3,(H,35,36)(H,37,38);5-15,17-19,27H,16H2,1-4H3,(H,34,35)(H,36,37);5-16,18-19,27H,17H2,1-4H3,(H,34,35)(H,36,37)/t;31-;32-;31-;26-;2*27-/m.100000/s1
InChIKeyZUGIGEIUQIGDEO-RQILXYHFSA-N
MW3846.80 g/mol
LogP48.61
Rot. Bonds70

About (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (PubChem CID 162222060) has the molecular formula C241H254N20O26 and a molecular weight of 3846.80 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
PubChem CID162222060
Molecular FormulaC241H254N20O26
Molecular Weight3846.80 g/mol
Exact Mass3843.92
IUPAC Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(-c5ccccc5)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(N5CCCCC5)c4)cn3)cc2)C(=O)O)cc1.CCCCCCCOc1cccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.CCCCCCCOc1ccccc1-c1cnc(-c2ccc(CC(CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)cc2)nc1.COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cc1OC.COc1cccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.Cc1cccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1
InChIInChI=1S/2C38H44N2O4.C36H33N3O3.C35H38N4O3.C32H33N3O5.C31H31N3O4.C31H31N3O3/c1-5-6-7-8-11-22-44-35-13-10-9-12-33(35)31-25-39-36(40-26-31)29-16-14-27(15-17-29)23-30(37(42)43)24-34(41)28-18-20-32(21-19-28)38(2,3)4;1-5-6-7-8-9-21-44-34-12-10-11-30(23-34)32-25-39-36(40-26-32)29-15-13-27(14-16-29)22-31(37(42)43)24-35(41)28-17-19-33(20-18-28)38(2,3)4;1-36(2,3)31-18-16-27(17-19-31)34(40)39-32(35(41)42)20-24-12-14-26(15-13-24)33-37-22-30(23-38-33)29-11-7-10-28(21-29)25-8-5-4-6-9-25;1-35(2,3)29-16-14-26(15-17-29)33(40)38-31(34(41)42)20-24-10-12-25(13-11-24)32-36-22-28(23-37-32)27-8-7-9-30(21-27)39-18-5-4-6-19-39;1-32(2,3)25-13-10-22(11-14-25)30(36)35-26(31(37)38)16-20-6-8-21(9-7-20)29-33-18-24(19-34-29)23-12-15-27(39-4)28(17-23)40-5;1-31(2,3)25-14-12-22(13-15-25)29(35)34-27(30(36)37)16-20-8-10-21(11-9-20)28-32-18-24(19-33-28)23-6-5-7-26(17-23)38-4;1-20-6-5-7-24(16-20)25-18-32-28(33-19-25)22-10-8-21(9-11-22)17-27(30(36)37)34-29(35)23-12-14-26(15-13-23)31(2,3)4/h9-10,12-21,25-26,30H,5-8,11,22-24H2,1-4H3,(H,42,43);10-20,23,25-26,31H,5-9,21-22,24H2,1-4H3,(H,42,43);4-19,21-23,32H,20H2,1-3H3,(H,39,40)(H,41,42);7-17,21-23,31H,4-6,18-20H2,1-3H3,(H,38,40)(H,41,42);6-15,17-19,26H,16H2,1-5H3,(H,35,36)(H,37,38);5-15,17-19,27H,16H2,1-4H3,(H,34,35)(H,36,37);5-16,18-19,27H,17H2,1-4H3,(H,34,35)(H,36,37)/t;31-;32-;31-;26-;2*27-/m.100000/s1
InChIKeyZUGIGEIUQIGDEO-RQILXYHFSA-N
XLogP48.61
TPSA670.59 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds70
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003846.80
LogP ≤ 548.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Analyze (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid (CID 162222060) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(-c5ccccc5)c4)cn3)cc2)C(=O)O)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4cccc(N5CCCCC5)c4)cn3)cc2)C(=O)O)cc1.CCCCCCCOc1cccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.CCCCCCCOc1ccccc1-c1cnc(-c2ccc(CC(CC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)cc2)nc1.COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cc1OC.COc1cccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.Cc1cccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)c1.
What is the InChIKey of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?
The InChIKey is ZUGIGEIUQIGDEO-RQILXYHFSA-N. The full InChI is InChI=1S/2C38H44N2O4.C36H33N3O3.C35H38N4O3.C32H33N3O5.C31H31N3O4.C31H31N3O3/c1-5-6-7-8-11-22-44-35-13-10-9-12-33(35)31-25-39-36(40-26-31)29-16-14-27(15-17-29)23-30(37(42)43)24-34(41)28-18-20-32(21-19-28)38(2,3)4;1-5-6-7-8-9-21-44-34-12-10-11-30(23-34)32-25-39-36(40-26-32)29-15-13-27(14-16-29)22-31(37(42)43)24-35(41)28-17-19-33(20-18-28)38(2,3)4;1-36(2,3)31-18-16-27(17-19-31)34(40)39-32(35(41)42)20-24-12-14-26(15-13-24)33-37-22-30(23-38-33)29-11-7-10-28(21-29)25-8-5-4-6-9-25;1-35(2,3)29-16-14-26(15-17-29)33(40)38-31(34(41)42)20-24-10-12-25(13-11-24)32-36-22-28(23-37-32)27-8-7-9-30(21-27)39-18-5-4-6-19-39;1-32(2,3)25-13-10-22(11-14-25)30(36)35-26(31(37)38)16-20-6-8-21(9-7-20)29-33-18-24(19-34-29)23-12-15-27(39-4)28(17-23)40-5;1-31(2,3)25-14-12-22(13-15-25)29(35)34-27(30(36)37)16-20-8-10-21(11-9-20)28-32-18-24(19-33-28)23-6-5-7-26(17-23)38-4;1-20-6-5-7-24(16-20)25-18-32-28(33-19-25)22-10-8-21(9-11-22)17-27(30(36)37)34-29(35)23-12-14-26(15-13-23)31(2,3)4/h9-10,12-21,25-26,30H,5-8,11,22-24H2,1-4H3,(H,42,43);10-20,23,25-26,31H,5-9,21-22,24H2,1-4H3,(H,42,43);4-19,21-23,32H,20H2,1-3H3,(H,39,40)(H,41,42);7-17,21-23,31H,4-6,18-20H2,1-3H3,(H,38,40)(H,41,42);6-15,17-19,26H,16H2,1-5H3,(H,35,36)(H,37,38);5-15,17-19,27H,16H2,1-4H3,(H,34,35)(H,36,37);5-16,18-19,27H,17H2,1-4H3,(H,34,35)(H,36,37)/t;31-;32-;31-;26-;2*27-/m.100000/s1.
What are the key properties of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid?
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid has a molecular weight of 3846.80 g/mol, XLogP of 48.61, 70 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-methylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(3-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]propanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(2-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid;(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(3-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 162222060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).