(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

C177H201N17O20S2 — CID 157296062

About (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

(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 (PubChem CID 157296062) has the molecular formula C177H201N17O20S2 and a molecular weight of 2950.79 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157296062
• Molecular Formula: C177H201N17O20S2
• Molecular Weight: 2950.79 g/mol
• Exact Mass: 2948.47
• IUPAC Name: (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
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(OCc4ccccc4)cn3)cc2)C(=O)O)cc1.CCCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCOC1=NCc2cc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)nc3)ccc21.CCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cn1
• InChI: InChI=1S/C38H42N4O4.C37H45N3O4S.C36H43N3O4S.C35H40N4O4.C31H31N3O4/c1-5-6-7-8-19-46-36-32-18-15-28(21-29(32)22-41-36)30-23-39-34(40-24-30)26-11-9-25(10-12-26)20-33(37(44)45)42-35(43)27-13-16-31(17-14-27)38(2,3)4;1-5-6-7-8-9-10-11-22-44-30-18-16-27(17-19-30)29-24-38-34(39-25-29)28-14-12-26(13-15-28)23-31(36(42)43)40-35(41)32-20-21-33(45-32)37(2,3)4;1-5-6-7-8-9-10-21-43-29-17-15-26(16-18-29)28-23-37-33(38-24-28)27-13-11-25(12-14-27)22-30(35(41)42)39-34(40)31-19-20-32(44-31)36(2,3)4;1-5-6-7-8-19-43-31-18-15-27(21-36-31)28-22-37-32(38-23-28)25-11-9-24(10-12-25)20-30(34(41)42)39-33(40)26-13-16-29(17-14-26)35(2,3)4;1-31(2,3)25-15-13-24(14-16-25)29(35)34-27(30(36)37)17-21-9-11-23(12-10-21)28-32-18-26(19-33-28)38-20-22-7-5-4-6-8-22/h9-18,21,23-24,33H,5-8,19-20,22H2,1-4H3,(H,42,43)(H,44,45);12-21,24-25,31H,5-11,22-23H2,1-4H3,(H,40,41)(H,42,43);11-20,23-24,30H,5-10,21-22H2,1-4H3,(H,39,40)(H,41,42);9-18,21-23,30H,5-8,19-20H2,1-4H3,(H,39,40)(H,41,42);4-16,18-19,27H,17,20H2,1-3H3,(H,34,35)(H,36,37)/t33-;31-;2*30-;27-/m00000/s1
• InChIKey: BBIXYKUDAZBNTA-JOBZHKPISA-N
• XLogP: 36.78
• TPSA: 532.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 65
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2950.79
LogP ≤ 5	36.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(OCc4ccccc4)cn3)cc2)C(=O)O)cc1.CCCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.CCCCCCOC1=NCc2cc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)O)cc4)nc3)ccc21.CCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)O)cc3)nc2)cn1.

What is the InChIKey of (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?

The InChIKey is BBIXYKUDAZBNTA-JOBZHKPISA-N. The full InChI is InChI=1S/C38H42N4O4.C37H45N3O4S.C36H43N3O4S.C35H40N4O4.C31H31N3O4/c1-5-6-7-8-19-46-36-32-18-15-28(21-29(32)22-41-36)30-23-39-34(40-24-30)26-11-9-25(10-12-26)20-33(37(44)45)42-35(43)27-13-16-31(17-14-27)38(2,3)4;1-5-6-7-8-9-10-11-22-44-30-18-16-27(17-19-30)29-24-38-34(39-25-29)28-14-12-26(13-15-28)23-31(36(42)43)40-35(41)32-20-21-33(45-32)37(2,3)4;1-5-6-7-8-9-10-21-43-29-17-15-26(16-18-29)28-23-37-33(38-24-28)27-13-11-25(12-14-27)22-30(35(41)42)39-34(40)31-19-20-32(44-31)36(2,3)4;1-5-6-7-8-19-43-31-18-15-27(21-36-31)28-22-37-32(38-23-28)25-11-9-24(10-12-25)20-30(34(41)42)39-33(40)26-13-16-29(17-14-26)35(2,3)4;1-31(2,3)25-15-13-24(14-16-25)29(35)34-27(30(36)37)17-21-9-11-23(12-10-21)28-32-18-26(19-33-28)38-20-22-7-5-4-6-8-22/h9-18,21,23-24,33H,5-8,19-20,22H2,1-4H3,(H,42,43)(H,44,45);12-21,24-25,31H,5-11,22-23H2,1-4H3,(H,40,41)(H,42,43);11-20,23-24,30H,5-10,21-22H2,1-4H3,(H,39,40)(H,41,42);9-18,21-23,30H,5-8,19-20H2,1-4H3,(H,39,40)(H,41,42);4-16,18-19,27H,17,20H2,1-3H3,(H,34,35)(H,36,37)/t33-;31-;2*30-;27-/m00000/s1.

What are the key properties of (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?

(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 has a molecular weight of 2950.79 g/mol, XLogP of 36.78, 65 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157296062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).