N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide

C55H67N5O6S — CID 145442743

About N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide

N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide (PubChem CID 145442743) has the molecular formula C55H67N5O6S and a molecular weight of 926.24 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide
• PubChem CID: 145442743
• Molecular Formula: C55H67N5O6S
• Molecular Weight: 926.24 g/mol
• Exact Mass: 925.48
• IUPAC Name: N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCCCCC(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C55H67N5O6S/c1-7-46(40-16-11-10-12-17-40)50(41-25-29-44(61)30-26-41)42-27-31-45(32-28-42)66-35-34-59(6)49(63)20-14-9-8-13-19-48(62)58-52(55(3,4)5)54(65)60-33-15-18-47(60)53(64)56-36-39-21-23-43(24-22-39)51-38(2)57-37-67-51/h10-12,16-17,21-32,37,47,52,61H,7-9,13-15,18-20,33-36H2,1-6H3,(H,56,64)(H,58,62)/b50-46-
• InChIKey: UYGVECLDYHYRGL-WMPJVLSWSA-N
• XLogP: 10.21
• TPSA: 141.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.24
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

The IUPAC name of N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide (CID 145442743) is N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide.

What is the SMILES notation for N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

The canonical SMILES for N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)CCCCCCC(=O)NC(C(=O)N2CCCC2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccccc1.

What is the InChIKey of N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

The InChIKey is UYGVECLDYHYRGL-WMPJVLSWSA-N. The full InChI is InChI=1S/C55H67N5O6S/c1-7-46(40-16-11-10-12-17-40)50(41-25-29-44(61)30-26-41)42-27-31-45(32-28-42)66-35-34-59(6)49(63)20-14-9-8-13-19-48(62)58-52(55(3,4)5)54(65)60-33-15-18-47(60)53(64)56-36-39-21-23-43(24-22-39)51-38(2)57-37-67-51/h10-12,16-17,21-32,37,47,52,61H,7-9,13-15,18-20,33-36H2,1-6H3,(H,56,64)(H,58,62)/b50-46-.

What are the key properties of N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide?

N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide has a molecular weight of 926.24 g/mol, XLogP of 10.21, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-N'-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N'-methyloctanediamide is sourced from PubChem (CID 145442743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).