(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C155H180N16O20S3 — CID 158817475

About (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 158817475) has the molecular formula C155H180N16O20S3 and a molecular weight of 2683.44 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 158817475
• Molecular Formula: C155H180N16O20S3
• Molecular Weight: 2683.44 g/mol
• Exact Mass: 2681.27
• IUPAC Name: (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)CCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.CC(C)CCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.CCC(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(-c3ccc(OCCC4CCCCC4)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
• InChI: InChI=1S/C41H48N4O5.C39H46N4O5S.C38H44N4O5S.C37H42N4O5S/c1-27(40(48)49)44-39(47)36(45-38(46)32-14-18-34(19-15-32)41(2,3)4)24-29-10-12-31(13-11-29)37-42-25-33(26-43-37)30-16-20-35(21-17-30)50-23-22-28-8-6-5-7-9-28;1-25(2)8-6-7-19-48-31-15-13-27(14-16-31)29-21-40-35(41-22-29)28-11-9-26(10-12-28)20-32(37(45)43-23-30(24-43)38(46)47)42-36(44)33-17-18-34(49-33)39(3,4)5;1-37(2,3)17-18-47-29-13-11-25(12-14-29)27-20-39-33(40-21-27)26-9-7-24(8-10-26)19-30(35(44)42-22-28(23-42)36(45)46)41-34(43)31-15-16-32(48-31)38(4,5)6;1-6-23(2)22-46-29-13-11-25(12-14-29)27-18-38-33(39-19-27)26-9-7-24(8-10-26)17-30(35(43)41-20-28(21-41)36(44)45)40-34(42)31-15-16-32(47-31)37(3,4)5/h10-21,25-28,36H,5-9,22-24H2,1-4H3,(H,44,47)(H,45,46)(H,48,49);9-18,21-22,25,30,32H,6-8,19-20,23-24H2,1-5H3,(H,42,44)(H,46,47);7-16,20-21,28,30H,17-19,22-23H2,1-6H3,(H,41,43)(H,45,46);7-16,18-19,23,28,30H,6,17,20-22H2,1-5H3,(H,40,42)(H,44,45)/t27-,36+;32-;30-;23?,30-/m1000/s1
• InChIKey: IVLFFFUTUFQDCL-RHVZVVIXSA-N
• XLogP: 27.99
• TPSA: 495.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 50
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2683.44
LogP ≤ 5	27.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 158817475) is (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)CCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.CC(C)CCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.CCC(C)COc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)cc1.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(-c3ccc(OCCC4CCCCC4)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is IVLFFFUTUFQDCL-RHVZVVIXSA-N. The full InChI is InChI=1S/C41H48N4O5.C39H46N4O5S.C38H44N4O5S.C37H42N4O5S/c1-27(40(48)49)44-39(47)36(45-38(46)32-14-18-34(19-15-32)41(2,3)4)24-29-10-12-31(13-11-29)37-42-25-33(26-43-37)30-16-20-35(21-17-30)50-23-22-28-8-6-5-7-9-28;1-25(2)8-6-7-19-48-31-15-13-27(14-16-31)29-21-40-35(41-22-29)28-11-9-26(10-12-28)20-32(37(45)43-23-30(24-43)38(46)47)42-36(44)33-17-18-34(49-33)39(3,4)5;1-37(2,3)17-18-47-29-13-11-25(12-14-29)27-20-39-33(40-21-27)26-9-7-24(8-10-26)19-30(35(44)42-22-28(23-42)36(45)46)41-34(43)31-15-16-32(48-31)38(4,5)6;1-6-23(2)22-46-29-13-11-25(12-14-29)27-18-38-33(39-19-27)26-9-7-24(8-10-26)17-30(35(43)41-20-28(21-41)36(44)45)40-34(42)31-15-16-32(47-31)37(3,4)5/h10-21,25-28,36H,5-9,22-24H2,1-4H3,(H,44,47)(H,45,46)(H,48,49);9-18,21-22,25,30,32H,6-8,19-20,23-24H2,1-5H3,(H,42,44)(H,46,47);7-16,20-21,28,30H,17-19,22-23H2,1-6H3,(H,41,43)(H,45,46);7-16,18-19,23,28,30H,6,17,20-22H2,1-5H3,(H,40,42)(H,44,45)/t27-,36+;32-;30-;23?,30-/m1000/s1.

What are the key properties of (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 2683.44 g/mol, XLogP of 27.99, 50 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyclohexylethoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(3,3-dimethylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(2-methylbutoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(5-methylhexoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 158817475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).