(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide

C127H154F3N11O10S3 — CID 158285991

About (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide

(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 158285991) has the molecular formula C127H154F3N11O10S3 and a molecular weight of 2147.89 g/mol. Its IUPAC name is (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 158285991
• Molecular Formula: C127H154F3N11O10S3
• Molecular Weight: 2147.89 g/mol
• Exact Mass: 2146.10
• IUPAC Name: (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCNCC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN4CCOCC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1
• InChI: InChI=1S/C43H46F3N3O3S.C43H56N4O4S.C41H52N4O3S/c1-5-6-7-8-9-24-52-36-20-14-30(15-21-36)33-27-47-40(48-28-33)31-12-10-29(11-13-31)25-32(26-37(50)38-22-23-39(53-38)42(2,3)4)41(51)49-35-18-16-34(17-19-35)43(44,45)46;1-5-6-7-8-9-25-51-37-17-15-33(16-18-37)36-30-45-41(46-31-36)34-13-11-32(12-14-34)28-35(29-38(48)39-19-20-40(52-39)43(2,3)4)42(49)44-21-10-22-47-23-26-50-27-24-47;1-5-6-7-8-9-25-48-35-17-15-31(16-18-35)34-28-43-39(44-29-34)32-13-11-30(12-14-32)26-33(40(47)45-23-10-21-42-22-24-45)27-36(46)37-19-20-38(49-37)41(2,3)4/h10-23,27-28,32H,5-9,24-26H2,1-4H3,(H,49,51);11-20,30-31,35H,5-10,21-29H2,1-4H3,(H,44,49);11-20,28-29,33,42H,5-10,21-27H2,1-4H3/t32-;35-;33-/m111/s1
• InChIKey: GKUDZDHRYAQVQO-FMGLYMJCSA-N
• XLogP: 29.17
• TPSA: 259.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.89
LogP ≤ 5	29.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide (CID 158285991) is (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CCCNCC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)NCCCN4CCOCC4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)Nc4ccc(C(F)(F)F)cc4)cc3)nc2)cc1.

What is the InChIKey of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?

The InChIKey is GKUDZDHRYAQVQO-FMGLYMJCSA-N. The full InChI is InChI=1S/C43H46F3N3O3S.C43H56N4O4S.C41H52N4O3S/c1-5-6-7-8-9-24-52-36-20-14-30(15-21-36)33-27-47-40(48-28-33)31-12-10-29(11-13-31)25-32(26-37(50)38-22-23-39(53-38)42(2,3)4)41(51)49-35-18-16-34(17-19-35)43(44,45)46;1-5-6-7-8-9-25-51-37-17-15-33(16-18-37)36-30-45-41(46-31-36)34-13-11-32(12-14-34)28-35(29-38(48)39-19-20-40(52-39)43(2,3)4)42(49)44-21-10-22-47-23-26-50-27-24-47;1-5-6-7-8-9-25-48-35-17-15-31(16-18-35)34-28-43-39(44-29-34)32-13-11-30(12-14-32)26-33(40(47)45-23-10-21-42-22-24-45)27-36(46)37-19-20-38(49-37)41(2,3)4/h10-23,27-28,32H,5-9,24-26H2,1-4H3,(H,49,51);11-20,30-31,35H,5-10,21-29H2,1-4H3,(H,44,49);11-20,28-29,33,42H,5-10,21-27H2,1-4H3/t32-;35-;33-/m111/s1.

What are the key properties of (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide?

(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 2147.89 g/mol, XLogP of 29.17, 50 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 158285991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).