2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid

C167H202N16O21S4 — CID 159927400

About 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid (PubChem CID 159927400) has the molecular formula C167H202N16O21S4 and a molecular weight of 2897.81 g/mol. Its IUPAC name is 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
• PubChem CID: 159927400
• Molecular Formula: C167H202N16O21S4
• Molecular Weight: 2897.81 g/mol
• Exact Mass: 2895.41
• IUPAC Name: 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)CC4C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(OC)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C(C)C)cc3)nc2)cc1
• InChI: InChI=1S/C45H52N4O6S.2C41H50N4O5S.C40H50N4O5S/c1-6-7-8-9-13-26-55-35-22-20-31(21-23-35)34-28-46-41(47-29-34)33-18-16-30(17-19-33)27-36(48-43(51)37-24-25-38(56-37)45(2,3)4)42(50)49-39(44(52)53)40(54-5)32-14-11-10-12-15-32;1-6-7-8-9-10-21-50-33-17-15-29(16-18-33)32-24-42-37(43-25-32)30-13-11-28(12-14-30)23-34(39(47)45-26-31(40(48)49)22-27(45)2)44-38(46)35-19-20-36(51-35)41(3,4)5;1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6/h10-12,14-25,28-29,36,39-40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);11-20,24-25,27,31,34H,6-10,21-23,26H2,1-5H3,(H,44,46)(H,48,49);13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48)/t36-,39?,40?;27?,31?,34-;33-,34?;32-,35+/m0000/s1
• InChIKey: NZETZPJPGZNYAU-LERYJTOTSA-N
• XLogP: 33.41
• TPSA: 513.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2897.81
LogP ≤ 5	33.41
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 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

The IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid (CID 159927400) is 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

The canonical SMILES for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)CC4C)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCCC4C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(OC)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)C(C)C)cc3)nc2)cc1.

What is the InChIKey of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

The InChIKey is NZETZPJPGZNYAU-LERYJTOTSA-N. The full InChI is InChI=1S/C45H52N4O6S.2C41H50N4O5S.C40H50N4O5S/c1-6-7-8-9-13-26-55-35-22-20-31(21-23-35)34-28-46-41(47-29-34)33-18-16-30(17-19-33)27-36(48-43(51)37-24-25-38(56-37)45(2,3)4)42(50)49-39(44(52)53)40(54-5)32-14-11-10-12-15-32;1-6-7-8-9-10-21-50-33-17-15-29(16-18-33)32-24-42-37(43-25-32)30-13-11-28(12-14-30)23-34(39(47)45-26-31(40(48)49)22-27(45)2)44-38(46)35-19-20-36(51-35)41(3,4)5;1-5-6-7-8-11-24-50-32-19-17-29(18-20-32)31-26-42-37(43-27-31)30-15-13-28(14-16-30)25-33(39(47)45-23-10-9-12-34(45)40(48)49)44-38(46)35-21-22-36(51-35)41(2,3)4;1-7-8-9-10-11-22-49-31-18-16-28(17-19-31)30-24-41-36(42-25-30)29-14-12-27(13-15-29)23-32(37(45)44-35(26(2)3)39(47)48)43-38(46)33-20-21-34(50-33)40(4,5)6/h10-12,14-25,28-29,36,39-40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);11-20,24-25,27,31,34H,6-10,21-23,26H2,1-5H3,(H,44,46)(H,48,49);13-22,26-27,33-34H,5-12,23-25H2,1-4H3,(H,44,46)(H,48,49);12-21,24-26,32,35H,7-11,22-23H2,1-6H3,(H,43,46)(H,44,45)(H,47,48)/t36-,39?,40?;27?,31?,34-;33-,34?;32-,35+/m0000/s1.

What are the key properties of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid?

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 2897.81 g/mol, XLogP of 33.41, 66 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methoxy-3-phenylpropanoic acid;(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-methylbutanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-5-methylpyrrolidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 159927400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).