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;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)

C119H130F6N12O12S3 — CID 158562546

About 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;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-propan-2-ylcyclohexyl)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 158562546) has the molecular formula C119H130F6N12O12S3 and a molecular weight of 2130.61 g/mol. Its IUPAC name is 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;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-propan-2-ylcyclohexyl)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: 158562546
• Molecular Formula: C119H130F6N12O12S3
• Molecular Weight: 2130.61 g/mol
• Exact Mass: 2128.90
• IUPAC Name: 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;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)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/C41H48N4O4S.2C39H41F3N4O4S/c1-25(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;2*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/h6-9,14-19,21-22,25,27-28,33-34H,10-13,20,23-24H2,1-5H3,(H,44,46)(H,48,49);2*4-11,16-17,19-20,25,29-31H,12-15,18,21-22H2,1-3H3,(H,45,47)(H,49,50)/t27?,28?,34-;2*25?,30?,31-/m000/s1
• InChIKey: HRBIGNIGCBFIKW-NBFFUXSHSA-N
• XLogP: 23.76
• TPSA: 337.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2130.61
LogP ≤ 5	23.76
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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)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 158562546) is 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;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-propan-2-ylcyclohexyl)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-propan-2-ylcyclohexyl)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)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)-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;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 HRBIGNIGCBFIKW-NBFFUXSHSA-N. The full InChI is InChI=1S/C41H48N4O4S.2C39H41F3N4O4S/c1-25(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;2*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/h6-9,14-19,21-22,25,27-28,33-34H,10-13,20,23-24H2,1-5H3,(H,44,46)(H,48,49);2*4-11,16-17,19-20,25,29-31H,12-15,18,21-22H2,1-3H3,(H,45,47)(H,49,50)/t27?,28?,34-;2*25?,30?,31-/m000/s1.

What are the key properties of 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;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-propan-2-ylcyclohexyl)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 2130.61 g/mol, XLogP of 23.76, 28 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-propan-2-ylcyclohexyl)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 158562546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).