1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C121H138F2N12O12S3 — CID 159941282

About 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 159941282) has the molecular formula C121H138F2N12O12S3 and a molecular weight of 2086.70 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 159941282
• Molecular Formula: C121H138F2N12O12S3
• Molecular Weight: 2086.70 g/mol
• Exact Mass: 2084.97
• IUPAC Name: 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(C(C)(C)C)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(F)(F)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CC(C)C1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1
• InChI: InChI=1S/C42H50N4O4S.C41H48N4O4S.C38H40F2N4O4S/c1-41(2,3)33-17-15-28(16-18-33)27-11-13-29(14-12-27)31-22-43-37(44-23-31)30-9-7-26(8-10-30)21-34(39(48)46-24-32(25-46)40(49)50)45-38(47)35-19-20-36(51-35)42(4,5)6;1-25(2)27-10-12-28(13-11-27)29-14-16-30(17-15-29)32-21-42-37(43-22-32)31-8-6-26(7-9-31)20-34(39(47)45-23-33(24-45)40(48)49)44-38(46)35-18-19-36(50-35)41(3,4)5;1-37(2,3)32-13-12-31(49-32)34(45)43-30(35(46)44-21-29(22-44)36(47)48)18-23-4-6-27(7-5-23)33-41-19-28(20-42-33)25-10-8-24(9-11-25)26-14-16-38(39,40)17-15-26/h7-14,19-20,22-23,28,32-34H,15-18,21,24-25H2,1-6H3,(H,45,47)(H,49,50);6-9,14-19,21-22,25,27-28,33-34H,10-13,20,23-24H2,1-5H3,(H,44,46)(H,48,49);4-13,19-20,26,29-30H,14-18,21-22H2,1-3H3,(H,43,45)(H,47,48)/t28?,33?,34-;27?,28?,34-;30-/m000/s1
• InChIKey: OAXLGRAVJHPDIF-ZWHWJKBQSA-N
• XLogP: 23.70
• TPSA: 337.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.70
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 159941282) is 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(C(C)(C)C)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(C5CCC(F)(F)CC5)cc4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CC(C)C1CCC(c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)s5)C(=O)N5CC(C(=O)O)C5)cc4)nc3)cc2)CC1.

What is the InChIKey of 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is OAXLGRAVJHPDIF-ZWHWJKBQSA-N. The full InChI is InChI=1S/C42H50N4O4S.C41H48N4O4S.C38H40F2N4O4S/c1-41(2,3)33-17-15-28(16-18-33)27-11-13-29(14-12-27)31-22-43-37(44-23-31)30-9-7-26(8-10-30)21-34(39(48)46-24-32(25-46)40(49)50)45-38(47)35-19-20-36(51-35)42(4,5)6;1-25(2)27-10-12-28(13-11-27)29-14-16-30(17-15-29)32-21-42-37(43-22-32)31-8-6-26(7-9-31)20-34(39(47)45-23-33(24-45)40(48)49)44-38(46)35-18-19-36(50-35)41(3,4)5;1-37(2,3)32-13-12-31(49-32)34(45)43-30(35(46)44-21-29(22-44)36(47)48)18-23-4-6-27(7-5-23)33-41-19-28(20-42-33)25-10-8-24(9-11-25)26-14-16-38(39,40)17-15-26/h7-14,19-20,22-23,28,32-34H,15-18,21,24-25H2,1-6H3,(H,45,47)(H,49,50);6-9,14-19,21-22,25,27-28,33-34H,10-13,20,23-24H2,1-5H3,(H,44,46)(H,48,49);4-13,19-20,26,29-30H,14-18,21-22H2,1-3H3,(H,43,45)(H,47,48)/t28?,33?,34-;27?,28?,34-;30-/m000/s1.

What are the key properties of 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 2086.70 g/mol, XLogP of 23.70, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-[4-[5-[4-(4-tert-butylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4,4-difluorocyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-propan-2-ylcyclohexyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159941282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).