3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

C148H158N24O20 — CID 159363946

About 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (PubChem CID 159363946) has the molecular formula C148H158N24O20 and a molecular weight of 2593.04 g/mol. Its IUPAC name is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 159363946
• Molecular Formula: C148H158N24O20
• Molecular Weight: 2593.04 g/mol
• Exact Mass: 2591.21
• IUPAC Name: 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4nc(CC5CCCCC5)no4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CC(C)CCc1noc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)n1.Cc1ccc(-c2cccc(-c3noc(-c4cnc(-c5ccc(C[C@H](NC(=O)c6ccc(C(C)(C)C)cc6)C(=O)NCCC(=O)O)cc5)nc4)n3)c2)cc1.Cc1cccc(-c2noc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)n2)c1
• InChI: InChI=1S/C42H40N6O5.C36H36N6O5.C36H42N6O5.C34H40N6O5/c1-26-8-12-28(13-9-26)31-6-5-7-32(23-31)38-47-41(53-48-38)33-24-44-37(45-25-33)29-14-10-27(11-15-29)22-35(40(52)43-21-20-36(49)50)46-39(51)30-16-18-34(19-17-30)42(2,3)4;1-22-6-5-7-26(18-22)32-41-35(47-42-32)27-20-38-31(39-21-27)24-10-8-23(9-11-24)19-29(34(46)37-17-16-30(43)44)40-33(45)25-12-14-28(15-13-25)36(2,3)4;1-36(2,3)28-15-13-26(14-16-28)33(45)40-29(34(46)37-18-17-31(43)44)19-24-9-11-25(12-10-24)32-38-21-27(22-39-32)35-41-30(42-47-35)20-23-7-5-4-6-8-23;1-21(2)6-15-28-39-33(45-40-28)25-19-36-30(37-20-25)23-9-7-22(8-10-23)18-27(32(44)35-17-16-29(41)42)38-31(43)24-11-13-26(14-12-24)34(3,4)5/h5-19,23-25,35H,20-22H2,1-4H3,(H,43,52)(H,46,51)(H,49,50);5-15,18,20-21,29H,16-17,19H2,1-4H3,(H,37,46)(H,40,45)(H,43,44);9-16,21-23,29H,4-8,17-20H2,1-3H3,(H,37,46)(H,40,45)(H,43,44);7-14,19-21,27H,6,15-18H2,1-5H3,(H,35,44)(H,38,43)(H,41,42)/t35-;2*29-;27-/m0000/s1
• InChIKey: LIWSQFCAKSEQCB-FDMHKQEKSA-N
• XLogP: 23.02
• TPSA: 640.80 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 48
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2593.04
LogP ≤ 5	23.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid (CID 159363946) is 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4nc(CC5CCCCC5)no4)cn3)cc2)C(=O)NCCC(=O)O)cc1.CC(C)CCc1noc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NCCC(=O)O)cc3)nc2)n1.Cc1ccc(-c2cccc(-c3noc(-c4cnc(-c5ccc(C[C@H](NC(=O)c6ccc(C(C)(C)C)cc6)C(=O)NCCC(=O)O)cc5)nc4)n3)c2)cc1.Cc1cccc(-c2noc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)NCCC(=O)O)cc4)nc3)n2)c1.

What is the InChIKey of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

The InChIKey is LIWSQFCAKSEQCB-FDMHKQEKSA-N. The full InChI is InChI=1S/C42H40N6O5.C36H36N6O5.C36H42N6O5.C34H40N6O5/c1-26-8-12-28(13-9-26)31-6-5-7-32(23-31)38-47-41(53-48-38)33-24-44-37(45-25-33)29-14-10-27(11-15-29)22-35(40(52)43-21-20-36(49)50)46-39(51)30-16-18-34(19-17-30)42(2,3)4;1-22-6-5-7-26(18-22)32-41-35(47-42-32)27-20-38-31(39-21-27)24-10-8-23(9-11-24)19-29(34(46)37-17-16-30(43)44)40-33(45)25-12-14-28(15-13-25)36(2,3)4;1-36(2,3)28-15-13-26(14-16-28)33(45)40-29(34(46)37-18-17-31(43)44)19-24-9-11-25(12-10-24)32-38-21-27(22-39-32)35-41-30(42-47-35)20-23-7-5-4-6-8-23;1-21(2)6-15-28-39-33(45-40-28)25-19-36-30(37-20-25)23-9-7-22(8-10-23)18-27(32(44)35-17-16-29(41)42)38-31(43)24-11-13-26(14-12-24)34(3,4)5/h5-19,23-25,35H,20-22H2,1-4H3,(H,43,52)(H,46,51)(H,49,50);5-15,18,20-21,29H,16-17,19H2,1-4H3,(H,37,46)(H,40,45)(H,43,44);9-16,21-23,29H,4-8,17-20H2,1-3H3,(H,37,46)(H,40,45)(H,43,44);7-14,19-21,27H,6,15-18H2,1-5H3,(H,35,44)(H,38,43)(H,41,42)/t35-;2*29-;27-/m0000/s1.

What are the key properties of 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid?

3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid has a molecular weight of 2593.04 g/mol, XLogP of 23.02, 48 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;3-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[3-[3-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 159363946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).