2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid

C174H203N17O22S4 — CID 159470205

About 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid (PubChem CID 159470205) has the molecular formula C174H203N17O22S4 and a molecular weight of 3012.90 g/mol. Its IUPAC name is 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid
• PubChem CID: 159470205
• Molecular Formula: C174H203N17O22S4
• Molecular Weight: 3012.90 g/mol
• Exact Mass: 3010.42
• IUPAC Name: 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)C4CC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4cccnc4)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)c4ccccc4)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)c4ccccc4)cc3)nc2)cc1
• InChI: InChI=1S/2C45H52N4O5S.C43H49N5O6S.C41H50N4O6S/c2*1-6-7-8-9-13-26-54-36-22-20-33(21-23-36)35-28-46-41(47-29-35)34-18-16-31(17-19-34)27-37(48-43(51)38-24-25-39(55-38)45(3,4)5)42(50)49-40(44(52)53)30(2)32-14-11-10-12-15-32;1-5-6-7-8-9-23-54-33-18-16-29(17-19-33)32-26-45-39(46-27-32)30-14-12-28(13-15-30)24-34(47-41(51)35-20-21-36(55-35)43(2,3)4)40(50)48-37(42(52)53)38(49)31-11-10-22-44-25-31;1-5-6-7-8-9-22-51-31-18-16-27(17-19-31)30-24-42-37(43-25-30)29-12-10-26(11-13-29)23-32(38(47)45-35(40(49)50)36(46)28-14-15-28)44-39(48)33-20-21-34(52-33)41(2,3)4/h2*10-12,14-25,28-30,37,40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);10-22,25-27,34,37-38,49H,5-9,23-24H2,1-4H3,(H,47,51)(H,48,50)(H,52,53);10-13,16-21,24-25,28,32,35-36,46H,5-9,14-15,22-23H2,1-4H3,(H,44,48)(H,45,47)(H,49,50)/t30-,37+,40-;30-,37-,40-;34-,37?,38?;32-,35?,36?/m1000/s1
• InChIKey: LVRZEKNKIZCPNE-WLWWHJPYSA-N
• XLogP: 33.22
• TPSA: 575.39 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 72
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3012.90
LogP ≤ 5	33.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid?

The IUPAC name of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid (CID 159470205) is 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid.

What is the SMILES notation for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid?

The canonical SMILES for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)C4CC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(C(=O)O)C(O)c4cccnc4)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)c4ccccc4)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)c4ccccc4)cc3)nc2)cc1.

What is the InChIKey of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid?

The InChIKey is LVRZEKNKIZCPNE-WLWWHJPYSA-N. The full InChI is InChI=1S/2C45H52N4O5S.C43H49N5O6S.C41H50N4O6S/c2*1-6-7-8-9-13-26-54-36-22-20-33(21-23-36)35-28-46-41(47-29-35)34-18-16-31(17-19-34)27-37(48-43(51)38-24-25-39(55-38)45(3,4)5)42(50)49-40(44(52)53)30(2)32-14-11-10-12-15-32;1-5-6-7-8-9-23-54-33-18-16-29(17-19-33)32-26-45-39(46-27-32)30-14-12-28(13-15-30)24-34(47-41(51)35-20-21-36(55-35)43(2,3)4)40(50)48-37(42(52)53)38(49)31-11-10-22-44-25-31;1-5-6-7-8-9-22-51-31-18-16-27(17-19-31)30-24-42-37(43-25-30)29-12-10-26(11-13-29)23-32(38(47)45-35(40(49)50)36(46)28-14-15-28)44-39(48)33-20-21-34(52-33)41(2,3)4/h2*10-12,14-25,28-30,37,40H,6-9,13,26-27H2,1-5H3,(H,48,51)(H,49,50)(H,52,53);10-22,25-27,34,37-38,49H,5-9,23-24H2,1-4H3,(H,47,51)(H,48,50)(H,52,53);10-13,16-21,24-25,28,32,35-36,46H,5-9,14-15,22-23H2,1-4H3,(H,44,48)(H,45,47)(H,49,50)/t30-,37+,40-;30-,37-,40-;34-,37?,38?;32-,35?,36?/m1000/s1.

What are the key properties of 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid?

2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid has a molecular weight of 3012.90 g/mol, XLogP of 33.22, 72 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-cyclopropyl-3-hydroxypropanoic acid;2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-hydroxy-3-pyridin-3-ylpropanoic acid;(2S,3S)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid;(2R,3R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-phenylbutanoic acid is sourced from PubChem (CID 159470205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).