(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid

C166H196N16O22S4 — CID 157186941

About (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid

(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid (PubChem CID 157186941) has the molecular formula C166H196N16O22S4 and a molecular weight of 2895.75 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid
• PubChem CID: 157186941
• Molecular Formula: C166H196N16O22S4
• Molecular Weight: 2895.75 g/mol
• Exact Mass: 2893.36
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)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@@H](C)O)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@H](C)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/2C44H50N4O5S.2C39H48N4O6S/c2*1-5-6-7-8-12-25-53-35-21-19-32(20-22-35)34-28-45-40(46-29-34)33-17-15-31(16-18-33)26-36(47-42(50)38-23-24-39(54-38)44(2,3)4)41(49)48-37(43(51)52)27-30-13-10-9-11-14-30;2*1-6-7-8-9-10-21-49-30-17-15-27(16-18-30)29-23-40-35(41-24-29)28-13-11-26(12-14-28)22-31(36(45)43-34(25(2)44)38(47)48)42-37(46)32-19-20-33(50-32)39(3,4)5/h2*9-11,13-24,28-29,36-37H,5-8,12,25-27H2,1-4H3,(H,47,50)(H,48,49)(H,51,52);2*11-20,23-25,31,34,44H,6-10,21-22H2,1-5H3,(H,42,46)(H,43,45)(H,47,48)/t36-,37+;36-,37-;25-,31+,34+;25-,31-,34-/m0010/s1
• InChIKey: APFQQPPWOHLPNO-INPYBRDASA-N
• XLogP: 30.96
• TPSA: 562.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 70
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2895.75
LogP ≤ 5	30.96
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid (CID 157186941) is (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)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@@H](C)O)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@H](C)O)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid?

The InChIKey is APFQQPPWOHLPNO-INPYBRDASA-N. The full InChI is InChI=1S/2C44H50N4O5S.2C39H48N4O6S/c2*1-5-6-7-8-12-25-53-35-21-19-32(20-22-35)34-28-45-40(46-29-34)33-17-15-31(16-18-33)26-36(47-42(50)38-23-24-39(54-38)44(2,3)4)41(49)48-37(43(51)52)27-30-13-10-9-11-14-30;2*1-6-7-8-9-10-21-49-30-17-15-27(16-18-30)29-23-40-35(41-24-29)28-13-11-26(12-14-28)22-31(36(45)43-34(25(2)44)38(47)48)42-37(46)32-19-20-33(50-32)39(3,4)5/h2*9-11,13-24,28-29,36-37H,5-8,12,25-27H2,1-4H3,(H,47,50)(H,48,49)(H,51,52);2*11-20,23-25,31,34,44H,6-10,21-22H2,1-5H3,(H,42,46)(H,43,45)(H,47,48)/t36-,37+;36-,37-;25-,31+,34+;25-,31-,34-/m0010/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid?

(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid has a molecular weight of 2895.75 g/mol, XLogP of 30.96, 70 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxybutanoic acid;(2S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-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-phenylpropanoic acid is sourced from PubChem (CID 157186941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).