3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid

C160H190F2N16O21S4 — CID 158716774

About 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid

3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 158716774) has the molecular formula C160H190F2N16O21S4 and a molecular weight of 2839.63 g/mol. Its IUPAC name is 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid
• PubChem CID: 158716774
• Molecular Formula: C160H190F2N16O21S4
• Molecular Weight: 2839.63 g/mol
• Exact Mass: 2837.31
• IUPAC Name: 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(OC)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CC(C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C40H46F2N4O5S.C40H48N4O6S.2C40H48N4O5S/c1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4;1-6-7-8-9-10-21-50-31-17-15-28(16-18-31)30-23-41-35(42-24-30)29-13-11-27(12-14-29)22-32(37(46)44-25-40(26-44,49-5)38(47)48)43-36(45)33-19-20-34(51-33)39(2,3)4;1-6-7-8-9-10-21-49-31-17-15-28(16-18-31)30-23-41-35(42-24-30)29-13-11-27(12-14-29)22-32(37(46)44-25-40(5,26-44)38(47)48)43-36(45)33-19-20-34(50-33)39(2,3)4;1-5-6-7-8-9-20-49-32-16-14-27(15-17-32)30-24-41-36(42-25-30)28-12-10-26(11-13-28)21-33(37(45)43-31-22-29(23-31)39(47)48)44-38(46)34-18-19-35(50-34)40(2,3)4/h10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50);11-20,23-24,32H,6-10,21-22,25-26H2,1-5H3,(H,43,45)(H,47,48);11-20,23-24,32H,6-10,21-22,25-26H2,1-5H3,(H,43,45)(H,47,48);10-19,24-25,29,31,33H,5-9,20-23H2,1-4H3,(H,43,45)(H,44,46)(H,47,48)/t31-;2*32-;29?,31?,33-/m0000/s1
• InChIKey: IJKGXWNBPXQMBZ-DFDRQSMYSA-N
• XLogP: 31.03
• TPSA: 513.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 63
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2839.63
LogP ≤ 5	31.03
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 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid?

The IUPAC name of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid (CID 158716774) is 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid?

The canonical SMILES for 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(OC)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CC(C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid?

The InChIKey is IJKGXWNBPXQMBZ-DFDRQSMYSA-N. The full InChI is InChI=1S/C40H46F2N4O5S.C40H48N4O6S.2C40H48N4O5S/c1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4;1-6-7-8-9-10-21-50-31-17-15-28(16-18-31)30-23-41-35(42-24-30)29-13-11-27(12-14-29)22-32(37(46)44-25-40(26-44,49-5)38(47)48)43-36(45)33-19-20-34(51-33)39(2,3)4;1-6-7-8-9-10-21-49-31-17-15-28(16-18-31)30-23-41-35(42-24-30)29-13-11-27(12-14-29)22-32(37(46)44-25-40(5,26-44)38(47)48)43-36(45)33-19-20-34(50-33)39(2,3)4;1-5-6-7-8-9-20-49-32-16-14-27(15-17-32)30-24-41-36(42-25-30)28-12-10-26(11-13-28)21-33(37(45)43-31-22-29(23-31)39(47)48)44-38(46)34-18-19-35(50-34)40(2,3)4/h10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50);11-20,23-24,32H,6-10,21-22,25-26H2,1-5H3,(H,43,45)(H,47,48);11-20,23-24,32H,6-10,21-22,25-26H2,1-5H3,(H,43,45)(H,47,48);10-19,24-25,29,31,33H,5-9,20-23H2,1-4H3,(H,43,45)(H,44,46)(H,47,48)/t31-;2*32-;29?,31?,33-/m0000/s1.

What are the key properties of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid?

3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 2839.63 g/mol, XLogP of 31.03, 63 rotatable bonds, 10 hydrogen bond donors, and 29 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-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methoxyazetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 158716774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).