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

C105H123F3N12O12S3 — CID 159660706

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

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 159660706) has the molecular formula C105H123F3N12O12S3 and a molecular weight of 1898.41 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]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-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 159660706
• Molecular Formula: C105H123F3N12O12S3
• Molecular Weight: 1898.41 g/mol
• Exact Mass: 1896.85
• IUPAC Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(C4=CCC(C(F)(F)F)CC4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CCCC1CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1.CCCCCC1CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1
• InChI: InChI=1S/C37H46N4O4S.C35H42N4O4S.C33H35F3N4O4S/c1-5-6-7-8-24-9-13-26(14-10-24)28-20-38-33(39-21-28)27-15-11-25(12-16-27)19-30(35(43)41-22-29(23-41)36(44)45)40-34(42)31-17-18-32(46-31)37(2,3)4;1-5-6-22-7-11-24(12-8-22)26-18-36-31(37-19-26)25-13-9-23(10-14-25)17-28(33(41)39-20-27(21-39)34(42)43)38-32(40)29-15-16-30(44-29)35(2,3)4;1-32(2,3)27-13-12-26(45-27)29(41)39-25(30(42)40-17-23(18-40)31(43)44)14-19-4-6-21(7-5-19)28-37-15-22(16-38-28)20-8-10-24(11-9-20)33(34,35)36/h11-13,15-18,20-21,24,29-30H,5-10,14,19,22-23H2,1-4H3,(H,40,42)(H,44,45);9-11,13-16,18-19,22,27-28H,5-8,12,17,20-21H2,1-4H3,(H,38,40)(H,42,43);4-8,12-13,15-16,23-25H,9-11,14,17-18H2,1-3H3,(H,39,41)(H,43,44)/t24?,30-;22?,28-;24?,25-/m000/s1
• InChIKey: MSTMREDPNCNNAE-HVUYFZFOSA-N
• XLogP: 19.65
• TPSA: 337.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1898.41
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]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-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 159660706) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]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-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]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-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(C4=CCC(C(F)(F)F)CC4)cn3)cc2)C(=O)N2CC(C(=O)O)C2)s1.CCCC1CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1.CCCCCC1CC=C(c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)CC1.

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

The InChIKey is MSTMREDPNCNNAE-HVUYFZFOSA-N. The full InChI is InChI=1S/C37H46N4O4S.C35H42N4O4S.C33H35F3N4O4S/c1-5-6-7-8-24-9-13-26(14-10-24)28-20-38-33(39-21-28)27-15-11-25(12-16-27)19-30(35(43)41-22-29(23-41)36(44)45)40-34(42)31-17-18-32(46-31)37(2,3)4;1-5-6-22-7-11-24(12-8-22)26-18-36-31(37-19-26)25-13-9-23(10-14-25)17-28(33(41)39-20-27(21-39)34(42)43)38-32(40)29-15-16-30(44-29)35(2,3)4;1-32(2,3)27-13-12-26(45-27)29(41)39-25(30(42)40-17-23(18-40)31(43)44)14-19-4-6-21(7-5-19)28-37-15-22(16-38-28)20-8-10-24(11-9-20)33(34,35)36/h11-13,15-18,20-21,24,29-30H,5-10,14,19,22-23H2,1-4H3,(H,40,42)(H,44,45);9-11,13-16,18-19,22,27-28H,5-8,12,17,20-21H2,1-4H3,(H,38,40)(H,42,43);4-8,12-13,15-16,23-25H,9-11,14,17-18H2,1-3H3,(H,39,41)(H,43,44)/t24?,30-;22?,28-;24?,25-/m000/s1.

What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 1898.41 g/mol, XLogP of 19.65, 30 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-pentylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-propylcyclohexen-1-yl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 159660706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).