3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid

C117H132N12O16S2 — CID 159690897

About 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 159690897) has the molecular formula C117H132N12O16S2 and a molecular weight of 2026.54 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 159690897
• Molecular Formula: C117H132N12O16S2
• Molecular Weight: 2026.54 g/mol
• Exact Mass: 2024.93
• IUPAC Name: 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCCCCOc1cccc(-c2noc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)n2)c1.CCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C41H46N6O6.C39H45N3O5S.C37H41N3O5S/c1-5-6-7-8-22-52-33-11-9-10-30(24-33)37-46-40(53-47-37)31-25-43-36(44-26-31)28-14-12-27(13-15-28)23-34(39(51)42-21-20-35(48)49)45-38(50)29-16-18-32(19-17-29)41(2,3)4;1-5-6-7-20-47-32-14-12-27(13-15-32)31-23-40-36(41-24-31)28-10-8-26(9-11-28)21-30(37(44)42-19-18-29(25-42)38(45)46)22-33(43)34-16-17-35(48-34)39(2,3)4;1-5-18-45-30-12-10-25(11-13-30)29-21-38-34(39-22-29)26-8-6-24(7-9-26)19-28(35(42)40-17-16-27(23-40)36(43)44)20-31(41)32-14-15-33(46-32)37(2,3)4/h9-19,24-26,34H,5-8,20-23H2,1-4H3,(H,42,51)(H,45,50)(H,48,49);8-17,23-24,29-30H,5-7,18-22,25H2,1-4H3,(H,45,46);6-15,21-22,27-28H,5,16-20,23H2,1-4H3,(H,43,44)/t34-;29-,30+;27-,28+/m000/s1
• InChIKey: MWJXQCVXZNVVDT-IVYSDOFSSA-N
• XLogP: 22.48
• TPSA: 388.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.54
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid (CID 159690897) is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid is CCCCCCOc1cccc(-c2noc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)n2)c1.CCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC[C@H](C(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid?

The InChIKey is MWJXQCVXZNVVDT-IVYSDOFSSA-N. The full InChI is InChI=1S/C41H46N6O6.C39H45N3O5S.C37H41N3O5S/c1-5-6-7-8-22-52-33-11-9-10-30(24-33)37-46-40(53-47-37)31-25-43-36(44-26-31)28-14-12-27(13-15-28)23-34(39(51)42-21-20-35(48)49)45-38(50)29-16-18-32(19-17-29)41(2,3)4;1-5-6-7-20-47-32-14-12-27(13-15-32)31-23-40-36(41-24-31)28-10-8-26(9-11-28)21-30(37(44)42-19-18-29(25-42)38(45)46)22-33(43)34-16-17-35(48-34)39(2,3)4;1-5-18-45-30-12-10-25(11-13-30)29-21-38-34(39-22-29)26-8-6-24(7-9-26)19-28(35(42)40-17-16-27(23-40)36(43)44)20-31(41)32-14-15-33(46-32)37(2,3)4/h9-19,24-26,34H,5-8,20-23H2,1-4H3,(H,42,51)(H,45,50)(H,48,49);8-17,23-24,29-30H,5-7,18-22,25H2,1-4H3,(H,45,46);6-15,21-22,27-28H,5,16-20,23H2,1-4H3,(H,43,44)/t34-;29-,30+;27-,28+/m000/s1.

What are the key properties of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid?

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2026.54 g/mol, XLogP of 22.48, 43 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-pentoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid;(3S)-1-[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-propoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 159690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).