(2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

C134H152F3N11O16 — CID 161355396

About (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 161355396) has the molecular formula C134H152F3N11O16 and a molecular weight of 2229.74 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 161355396
• Molecular Formula: C134H152F3N11O16
• Molecular Weight: 2229.74 g/mol
• Exact Mass: 2228.14
• IUPAC Name: (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4ccc(C(F)(F)F)cc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CN)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C47H50F3N3O5.C46H52N4O6.C41H50N4O5/c1-5-6-7-8-9-26-58-40-24-18-32(19-25-40)37-29-51-43(52-30-37)35-12-10-31(11-13-35)27-36(28-41(54)33-14-20-38(21-15-33)46(2,3)4)44(55)53-42(45(56)57)34-16-22-39(23-17-34)47(48,49)50;1-5-6-7-8-9-26-56-39-24-18-33(19-25-39)36-29-47-42(48-30-36)34-14-10-31(11-15-34)27-40(49-43(52)35-16-20-37(21-17-35)46(2,3)4)44(53)50-41(45(54)55)28-32-12-22-38(51)23-13-32;1-5-6-7-8-9-22-50-35-20-16-29(17-21-35)33-26-43-38(44-27-33)31-12-10-28(11-13-31)23-32(39(47)45-36(25-42)40(48)49)24-37(46)30-14-18-34(19-15-30)41(2,3)4/h10-25,29-30,36,42H,5-9,26-28H2,1-4H3,(H,53,55)(H,56,57);10-25,29-30,40-41,51H,5-9,26-28H2,1-4H3,(H,49,52)(H,50,53)(H,54,55);10-21,26-27,32,36H,5-9,22-25,42H2,1-4H3,(H,45,47)(H,48,49)/t;40-,41-;32?,36-/m.00/s1
• InChIKey: VOLYWZLHGYTHKC-CHJQINARSA-N
• XLogP: 26.58
• TPSA: 413.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 54
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.74
LogP ≤ 5	26.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 161355396) is (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C(=O)O)c4ccc(C(F)(F)F)cc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(CC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CN)C(=O)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is VOLYWZLHGYTHKC-CHJQINARSA-N. The full InChI is InChI=1S/C47H50F3N3O5.C46H52N4O6.C41H50N4O5/c1-5-6-7-8-9-26-58-40-24-18-32(19-25-40)37-29-51-43(52-30-37)35-12-10-31(11-13-35)27-36(28-41(54)33-14-20-38(21-15-33)46(2,3)4)44(55)53-42(45(56)57)34-16-22-39(23-17-34)47(48,49)50;1-5-6-7-8-9-26-56-39-24-18-33(19-25-39)36-29-47-42(48-30-36)34-14-10-31(11-15-34)27-40(49-43(52)35-16-20-37(21-17-35)46(2,3)4)44(53)50-41(45(54)55)28-32-12-22-38(51)23-13-32;1-5-6-7-8-9-22-50-35-20-16-29(17-21-35)33-26-43-38(44-27-33)31-12-10-28(11-13-31)23-32(39(47)45-36(25-42)40(48)49)24-37(46)30-14-18-34(19-15-30)41(2,3)4/h10-25,29-30,36,42H,5-9,26-28H2,1-4H3,(H,53,55)(H,56,57);10-25,29-30,40-41,51H,5-9,26-28H2,1-4H3,(H,49,52)(H,50,53)(H,54,55);10-21,26-27,32,36H,5-9,22-25,42H2,1-4H3,(H,45,47)(H,48,49)/t;40-,41-;32?,36-/m.00/s1.

What are the key properties of (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?

(2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 2229.74 g/mol, XLogP of 26.58, 54 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid;2-[[(2R)-4-(4-tert-butylphenyl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 161355396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).