3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C151H171F3N16O18S — CID 157446827

About 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 157446827) has the molecular formula C151H171F3N16O18S and a molecular weight of 2587.18 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 157446827
• Molecular Formula: C151H171F3N16O18S
• Molecular Weight: 2587.18 g/mol
• Exact Mass: 2585.26
• IUPAC Name: 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(C)(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OCC(F)(F)F)cc4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CC(C)CCSc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCCc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C40H48N4O4.C38H44N4O5.C38H44N4O4S.C35H35F3N4O5/c1-5-6-7-8-9-10-28-11-15-30(16-12-28)33-26-42-37(43-27-33)31-17-13-29(14-18-31)25-35(39(48)41-24-23-36(45)46)44-38(47)32-19-21-34(22-20-32)40(2,3)4;1-37(2,3)24-47-31-17-13-26(14-18-31)29-22-40-34(41-23-29)27-9-7-25(8-10-27)21-32(36(46)39-20-19-33(43)44)42-35(45)28-11-15-30(16-12-28)38(4,5)6;1-25(2)19-21-47-32-16-12-27(13-17-32)30-23-40-35(41-24-30)28-8-6-26(7-9-28)22-33(37(46)39-20-18-34(43)44)42-36(45)29-10-14-31(15-11-29)38(3,4)5;1-34(2,3)27-12-8-25(9-13-27)32(45)42-29(33(46)39-17-16-30(43)44)18-22-4-6-24(7-5-22)31-40-19-26(20-41-31)23-10-14-28(15-11-23)47-21-35(36,37)38/h11-22,26-27,35H,5-10,23-25H2,1-4H3,(H,41,48)(H,44,47)(H,45,46);7-18,22-23,32H,19-21,24H2,1-6H3,(H,39,46)(H,42,45)(H,43,44);6-17,23-25,33H,18-22H2,1-5H3,(H,39,46)(H,42,45)(H,43,44);4-15,19-20,29H,16-18,21H2,1-3H3,(H,39,46)(H,42,45)(H,43,44)/t35-;32-;33-;29-/m0000/s1
• InChIKey: BSIASDWPQFSJDO-HKVPNIKDSA-N
• XLogP: 27.18
• TPSA: 503.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 54
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2587.18
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

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-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 157446827) is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(C)(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(OCC(F)(F)F)cc4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CC(C)CCSc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.CCCCCCCc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)cc1.

What is the InChIKey of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is BSIASDWPQFSJDO-HKVPNIKDSA-N. The full InChI is InChI=1S/C40H48N4O4.C38H44N4O5.C38H44N4O4S.C35H35F3N4O5/c1-5-6-7-8-9-10-28-11-15-30(16-12-28)33-26-42-37(43-27-33)31-17-13-29(14-18-31)25-35(39(48)41-24-23-36(45)46)44-38(47)32-19-21-34(22-20-32)40(2,3)4;1-37(2,3)24-47-31-17-13-26(14-18-31)29-22-40-34(41-23-29)27-9-7-25(8-10-27)21-32(36(46)39-20-19-33(43)44)42-35(45)28-11-15-30(16-12-28)38(4,5)6;1-25(2)19-21-47-32-16-12-27(13-17-32)30-23-40-35(41-24-30)28-8-6-26(7-9-28)22-33(37(46)39-20-18-34(43)44)42-36(45)29-10-14-31(15-11-29)38(3,4)5;1-34(2,3)27-12-8-25(9-13-27)32(45)42-29(33(46)39-17-16-30(43)44)18-22-4-6-24(7-5-22)31-40-19-26(20-41-31)23-10-14-28(15-11-23)47-21-35(36,37)38/h11-22,26-27,35H,5-10,23-25H2,1-4H3,(H,41,48)(H,44,47)(H,45,46);7-18,22-23,32H,19-21,24H2,1-6H3,(H,39,46)(H,42,45)(H,43,44);6-17,23-25,33H,18-22H2,1-5H3,(H,39,46)(H,42,45)(H,43,44);4-15,19-20,29H,16-18,21H2,1-3H3,(H,39,46)(H,42,45)(H,43,44)/t35-;32-;33-;29-/m0000/s1.

What are the key properties of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 2587.18 g/mol, XLogP of 27.18, 54 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptylphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-methylbutylsulfanyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 157446827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).