3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

C128H138F3N9O17S2 — CID 158880366

About 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid

3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (PubChem CID 158880366) has the molecular formula C128H138F3N9O17S2 and a molecular weight of 2195.69 g/mol. Its IUPAC name is 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
• PubChem CID: 158880366
• Molecular Formula: C128H138F3N9O17S2
• Molecular Weight: 2195.69 g/mol
• Exact Mass: 2193.96
• IUPAC Name: 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OCCC5CCCCC5)cc4)cn3)cc2)C(=O)C2CC(C(=O)O)C2)s1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(F)(F)F)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC)cc4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1
• InChI: InChI=1S/C45H49N3O6.C42H42F3N3O6S.C41H47N3O5S/c1-3-5-6-7-11-26-54-39-24-22-33(23-25-39)38-29-46-43(47-30-38)36-20-16-32(17-21-36)27-37(28-40(49)34-18-14-31(4-2)15-19-34)44(51)48-41(45(52)53)42(50)35-12-9-8-10-13-35;1-2-3-4-5-9-22-54-33-18-16-28(17-19-33)32-25-46-39(47-26-32)30-14-12-27(13-15-30)23-31(24-34(49)35-20-21-36(55-35)42(43,44)45)40(51)48-37(41(52)53)38(50)29-10-7-6-8-11-29;1-41(2,3)36-18-17-35(50-36)39(46)44-34(37(45)30-22-31(23-30)40(47)48)21-27-9-11-29(12-10-27)38-42-24-32(25-43-38)28-13-15-33(16-14-28)49-20-19-26-7-5-4-6-8-26/h8-10,12-25,29-30,37,41-42,50H,3-7,11,26-28H2,1-2H3,(H,48,51)(H,52,53);6-8,10-21,25-26,31,37-38,50H,2-5,9,22-24H2,1H3,(H,48,51)(H,52,53);9-18,24-26,30-31,34H,4-8,19-23H2,1-3H3,(H,44,46)(H,47,48)/t37-,41?,42?;31-,37?,38?;30?,31?,34-/m110/s1
• InChIKey: JCYNDKXFHXWXSS-VFHDZSJJSA-N
• XLogP: 25.97
• TPSA: 395.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 52
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.69
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?

The IUPAC name of 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid (CID 158880366) is 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid.

What is the SMILES notation for 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?

The canonical SMILES for 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OCCC5CCCCC5)cc4)cn3)cc2)C(=O)C2CC(C(=O)O)C2)s1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(F)(F)F)s4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC)cc4)C(=O)NC(C(=O)O)C(O)c4ccccc4)cc3)nc2)cc1.

What is the InChIKey of 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?

The InChIKey is JCYNDKXFHXWXSS-VFHDZSJJSA-N. The full InChI is InChI=1S/C45H49N3O6.C42H42F3N3O6S.C41H47N3O5S/c1-3-5-6-7-11-26-54-39-24-22-33(23-25-39)38-29-46-43(47-30-38)36-20-16-32(17-21-36)27-37(28-40(49)34-18-14-31(4-2)15-19-34)44(51)48-41(45(52)53)42(50)35-12-9-8-10-13-35;1-2-3-4-5-9-22-54-33-18-16-28(17-19-33)32-25-46-39(47-26-32)30-14-12-27(13-15-30)23-31(24-34(49)35-20-21-36(55-35)42(43,44)45)40(51)48-37(41(52)53)38(50)29-10-7-6-8-11-29;1-41(2,3)36-18-17-35(50-36)39(46)44-34(37(45)30-22-31(23-30)40(47)48)21-27-9-11-29(12-10-27)38-42-24-32(25-43-38)28-13-15-33(16-14-28)49-20-19-26-7-5-4-6-8-26/h8-10,12-25,29-30,37,41-42,50H,3-7,11,26-28H2,1-2H3,(H,48,51)(H,52,53);6-8,10-21,25-26,31,37-38,50H,2-5,9,22-24H2,1H3,(H,48,51)(H,52,53);9-18,24-26,30-31,34H,4-8,19-23H2,1-3H3,(H,44,46)(H,47,48)/t37-,41?,42?;31-,37?,38?;30?,31?,34-/m110/s1.

What are the key properties of 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid?

3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid has a molecular weight of 2195.69 g/mol, XLogP of 25.97, 52 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]cyclobutane-1-carboxylic acid;2-[[(2R)-4-(4-ethylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;2-[[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-4-[5-(trifluoromethyl)thiophen-2-yl]butanoyl]amino]-3-hydroxy-3-phenylpropanoic acid is sourced from PubChem (CID 158880366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).