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

C161H187N13O20S4 — CID 157258673

About 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

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 (PubChem CID 157258673) has the molecular formula C161H187N13O20S4 and a molecular weight of 2752.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157258673
• Molecular Formula: C161H187N13O20S4
• Molecular Weight: 2752.61 g/mol
• Exact Mass: 2750.29
• IUPAC Name: 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
• SMILES: CC(C)(C)c1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CC(=O)O)c4ccc(O)cc4)cc3)nc2)cc1
• InChI: InChI=1S/C44H50N4O6S.2C41H49N3O5S.C35H39N3O4S/c1-5-6-7-8-9-24-54-35-20-16-30(17-21-35)33-27-45-41(46-28-33)32-12-10-29(11-13-32)25-37(48-43(53)38-22-23-39(55-38)44(2,3)4)42(52)47-36(26-40(50)51)31-14-18-34(49)19-15-31;2*1-5-6-7-8-9-22-49-34-16-14-29(15-17-34)33-25-42-38(43-26-33)30-12-10-28(11-13-30)23-32(39(46)44-21-20-31(27-44)40(47)48)24-35(45)36-18-19-37(50-36)41(2,3)4;1-34(2,3)27-13-11-23(12-14-27)26-19-36-32(37-20-26)24-9-7-22(8-10-24)17-25(33(42)38-21-31(40)41)18-28(39)29-15-16-30(43-29)35(4,5)6/h10-23,27-28,36-37,49H,5-9,24-26H2,1-4H3,(H,47,52)(H,48,53)(H,50,51);2*10-19,25-26,31-32H,5-9,20-24,27H2,1-4H3,(H,47,48);7-16,19-20,25H,17-18,21H2,1-6H3,(H,38,42)(H,40,41)/t36?,37-;31-,32+;31-,32-;25-/m0011/s1
• InChIKey: AXESCNVOPULACH-WWZSQZMOSA-N
• XLogP: 33.76
• TPSA: 479.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 60
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2752.61
LogP ≤ 5	33.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCC(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CC(=O)O)c4ccc(O)cc4)cc3)nc2)cc1.

What is the InChIKey of 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?

The InChIKey is AXESCNVOPULACH-WWZSQZMOSA-N. The full InChI is InChI=1S/C44H50N4O6S.2C41H49N3O5S.C35H39N3O4S/c1-5-6-7-8-9-24-54-35-20-16-30(17-21-35)33-27-45-41(46-28-33)32-12-10-29(11-13-32)25-37(48-43(53)38-22-23-39(55-38)44(2,3)4)42(52)47-36(26-40(50)51)31-14-18-34(49)19-15-31;2*1-5-6-7-8-9-22-49-34-16-14-29(15-17-34)33-25-42-38(43-26-33)30-12-10-28(11-13-30)23-32(39(46)44-21-20-31(27-44)40(47)48)24-35(45)36-18-19-37(50-36)41(2,3)4;1-34(2,3)27-13-11-23(12-14-27)26-19-36-32(37-20-26)24-9-7-22(8-10-24)17-25(33(42)38-21-31(40)41)18-28(39)29-15-16-30(43-29)35(4,5)6/h10-23,27-28,36-37,49H,5-9,24-26H2,1-4H3,(H,47,52)(H,48,53)(H,50,51);2*10-19,25-26,31-32H,5-9,20-24,27H2,1-4H3,(H,47,48);7-16,19-20,25H,17-18,21H2,1-6H3,(H,38,42)(H,40,41)/t36?,37-;31-,32+;31-,32-;25-/m0011/s1.

What are the key properties of 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?

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 has a molecular weight of 2752.61 g/mol, XLogP of 33.76, 60 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157258673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).