5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide

C123H147F3N22O13S4 — CID 157244580

About 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide

5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide (PubChem CID 157244580) has the molecular formula C123H147F3N22O13S4 and a molecular weight of 2326.93 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide
• PubChem CID: 157244580
• Molecular Formula: C123H147F3N22O13S4
• Molecular Weight: 2326.93 g/mol
• Exact Mass: 2325.04
• IUPAC Name: 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)NS(=O)(=O)CC(F)(F)F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)Nc5nn[nH]n5)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](c5nn[nH]n5)C4)cc3)nc2)cc1
• InChI: InChI=1S/C42H50F3N5O6S2.C41H49N9O4S.C40H48N8O3S/c1-5-6-7-8-9-22-56-33-16-14-29(15-17-33)32-24-46-37(47-25-32)30-12-10-28(11-13-30)23-34(48-39(52)35-18-19-36(57-35)41(2,3)4)40(53)50-21-20-31(26-50)38(51)49-58(54,55)27-42(43,44)45;1-5-6-7-8-9-22-54-32-16-14-28(15-17-32)31-24-42-36(43-25-31)29-12-10-27(11-13-29)23-33(44-38(52)34-18-19-35(55-34)41(2,3)4)39(53)50-21-20-30(26-50)37(51)45-40-46-48-49-47-40;1-5-6-7-8-9-22-51-32-16-14-28(15-17-32)31-24-41-36(42-25-31)29-12-10-27(11-13-29)23-33(43-38(49)34-18-19-35(52-34)40(2,3)4)39(50)48-21-20-30(26-48)37-44-46-47-45-37/h10-19,24-25,31,34H,5-9,20-23,26-27H2,1-4H3,(H,48,52)(H,49,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,44,52)(H2,45,46,47,48,49,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,43,49)(H,44,45,46,47)/t31-,34-;2*30-,33-/m000/s1
• InChIKey: AVPJBPBIXJGUET-GFIFCGQVSA-N
• XLogP: 21.97
• TPSA: 454.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.93
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide (CID 157244580) is 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)NS(=O)(=O)CC(F)(F)F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)Nc5nn[nH]n5)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](c5nn[nH]n5)C4)cc3)nc2)cc1.

What is the InChIKey of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide?

The InChIKey is AVPJBPBIXJGUET-GFIFCGQVSA-N. The full InChI is InChI=1S/C42H50F3N5O6S2.C41H49N9O4S.C40H48N8O3S/c1-5-6-7-8-9-22-56-33-16-14-29(15-17-33)32-24-46-37(47-25-32)30-12-10-28(11-13-30)23-34(48-39(52)35-18-19-36(57-35)41(2,3)4)40(53)50-21-20-31(26-50)38(51)49-58(54,55)27-42(43,44)45;1-5-6-7-8-9-22-54-32-16-14-28(15-17-32)31-24-42-36(43-25-31)29-12-10-27(11-13-29)23-33(44-38(52)34-18-19-35(55-34)41(2,3)4)39(53)50-21-20-30(26-50)37(51)45-40-46-48-49-47-40;1-5-6-7-8-9-22-51-32-16-14-28(15-17-32)31-24-41-36(42-25-31)29-12-10-27(11-13-29)23-33(43-38(49)34-18-19-35(52-34)40(2,3)4)39(50)48-21-20-30(26-48)37-44-46-47-45-37/h10-19,24-25,31,34H,5-9,20-23,26-27H2,1-4H3,(H,48,52)(H,49,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,44,52)(H2,45,46,47,48,49,51);10-19,24-25,30,33H,5-9,20-23,26H2,1-4H3,(H,43,49)(H,44,45,46,47)/t31-,34-;2*30-,33-/m000/s1.

What are the key properties of 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide?

5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide has a molecular weight of 2326.93 g/mol, XLogP of 21.97, 48 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]thiophene-2-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2H-tetrazol-5-yl)pyrrolidine-3-carboxamide;(3S)-1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 157244580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).