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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid)

C116H122F8N12O12S3 — CID 159834337

About 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid) (PubChem CID 159834337) has the molecular formula C116H122F8N12O12S3 and a molecular weight of 2124.51 g/mol. Its IUPAC name is 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid).

Molecular Properties

• Compound Name: 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid)
• PubChem CID: 159834337
• Molecular Formula: C116H122F8N12O12S3
• Molecular Weight: 2124.51 g/mol
• Exact Mass: 2122.83
• IUPAC Name: 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]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(F)(F)F)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(C(F)(F)F)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
• InChI: InChI=1S/2C39H41F3N4O4S.C38H40F2N4O4S/c2*1-38(2,3)33-17-16-32(51-33)35(47)45-31(36(48)46-21-29(22-46)37(49)50)18-23-4-6-27(7-5-23)34-43-19-28(20-44-34)26-10-8-24(9-11-26)25-12-14-30(15-13-25)39(40,41)42;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/h2*4-11,16-17,19-20,25,29-31H,12-15,18,21-22H2,1-3H3,(H,45,47)(H,49,50);4-13,19-20,26,29-30H,14-18,21-22H2,1-3H3,(H,43,45)(H,47,48)/t2*25?,30?,31-;30-/m000/s1
• InChIKey: NNWDLNSPZAJASI-ZHNXWZSSSA-N
• XLogP: 23.13
• TPSA: 337.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.51
LogP ≤ 5	23.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid)?

The IUPAC name of 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid) (CID 159834337) is 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid).

What is the SMILES notation for 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid)?

The canonical SMILES for 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]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(F)(F)F)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(C(F)(F)F)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.

What is the InChIKey of 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid)?

The InChIKey is NNWDLNSPZAJASI-ZHNXWZSSSA-N. The full InChI is InChI=1S/2C39H41F3N4O4S.C38H40F2N4O4S/c2*1-38(2,3)33-17-16-32(51-33)35(47)45-31(36(48)46-21-29(22-46)37(49)50)18-23-4-6-27(7-5-23)34-43-19-28(20-44-34)26-10-8-24(9-11-26)25-12-14-30(15-13-25)39(40,41)42;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/h2*4-11,16-17,19-20,25,29-31H,12-15,18,21-22H2,1-3H3,(H,45,47)(H,49,50);4-13,19-20,26,29-30H,14-18,21-22H2,1-3H3,(H,43,45)(H,47,48)/t2*25?,30?,31-;30-/m000/s1.

What are the key properties of 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid) has a molecular weight of 2124.51 g/mol, XLogP of 23.13, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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;bis(1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid) is sourced from PubChem (CID 159834337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).