(2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid

C171H201N13O24S4 — CID 157056164

About (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid

(2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid (PubChem CID 157056164) has the molecular formula C171H201N13O24S4 and a molecular weight of 2950.82 g/mol. Its IUPAC name is (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid
• PubChem CID: 157056164
• Molecular Formula: C171H201N13O24S4
• Molecular Weight: 2950.82 g/mol
• Exact Mass: 2948.38
• IUPAC Name: (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)[C@H](O)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)[C@@H](O)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](CC(=O)CC)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
• InChI: InChI=1S/2C45H51N3O6S.C42H51N3O6S.C39H48N4O6S/c2*1-5-6-7-8-12-25-54-36-21-19-31(20-22-36)35-28-46-42(47-29-35)33-17-15-30(16-18-33)26-34(27-37(49)38-23-24-39(55-38)45(2,3)4)43(51)48-40(44(52)53)41(50)32-13-10-9-11-14-32;1-6-8-9-10-11-22-51-34-18-16-29(17-19-34)32-26-43-39(44-27-32)30-14-12-28(13-15-30)23-31(40(48)45-35(41(49)50)25-33(46)7-2)24-36(47)37-20-21-38(52-37)42(3,4)5;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*9-11,13-24,28-29,34,40-41,50H,5-8,12,25-27H2,1-4H3,(H,48,51)(H,52,53);12-21,26-27,31,35H,6-11,22-25H2,1-5H3,(H,45,48)(H,49,50);11-20,23-25,31,34,44H,6-10,21-22H2,1-5H3,(H,42,46)(H,43,45)(H,47,48)/t34-,40+,41+;34-,40-,41-;31-,35-;25-,31-,34+/m1110/s1
• InChIKey: AATXSTXYDOBEMY-SWPYLVTCSA-N
• XLogP: 34.21
• TPSA: 563.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 75
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2950.82
LogP ≤ 5	34.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid?

The IUPAC name of (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid (CID 157056164) is (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid.

What is the SMILES notation for (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid?

The canonical SMILES for (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@@H](C(=O)O)[C@H](O)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C(=O)O)[C@@H](O)c4ccccc4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](CC(=O)CC)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.

What is the InChIKey of (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid?

The InChIKey is AATXSTXYDOBEMY-SWPYLVTCSA-N. The full InChI is InChI=1S/2C45H51N3O6S.C42H51N3O6S.C39H48N4O6S/c2*1-5-6-7-8-12-25-54-36-21-19-31(20-22-36)35-28-46-42(47-29-35)33-17-15-30(16-18-33)26-34(27-37(49)38-23-24-39(55-38)45(2,3)4)43(51)48-40(44(52)53)41(50)32-13-10-9-11-14-32;1-6-8-9-10-11-22-51-34-18-16-29(17-19-34)32-26-43-39(44-27-32)30-14-12-28(13-15-30)23-31(40(48)45-35(41(49)50)25-33(46)7-2)24-36(47)37-20-21-38(52-37)42(3,4)5;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*9-11,13-24,28-29,34,40-41,50H,5-8,12,25-27H2,1-4H3,(H,48,51)(H,52,53);12-21,26-27,31,35H,6-11,22-25H2,1-5H3,(H,45,48)(H,49,50);11-20,23-25,31,34,44H,6-10,21-22H2,1-5H3,(H,42,46)(H,43,45)(H,47,48)/t34-,40+,41+;34-,40-,41-;31-,35-;25-,31-,34+/m1110/s1.

What are the key properties of (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid?

(2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid has a molecular weight of 2950.82 g/mol, XLogP of 34.21, 75 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,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,3S)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R,3R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-3-hydroxy-3-phenylpropanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]-4-oxohexanoic acid is sourced from PubChem (CID 157056164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).