N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

C50H57N5O8S — CID 175023949

About N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (PubChem CID 175023949) has the molecular formula C50H57N5O8S and a molecular weight of 888.10 g/mol. Its IUPAC name is N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 175023949
• Molecular Formula: C50H57N5O8S
• Molecular Weight: 888.10 g/mol
• Exact Mass: 887.39
• IUPAC Name: N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC(=O)CCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C50H57N5O8S/c1-6-41(33-11-17-37(56)18-12-33)45(34-13-19-38(57)20-14-34)35-15-21-40(22-16-35)63-26-25-51-43(59)23-24-44(60)54-47(50(3,4)5)49(62)55-29-39(58)27-42(55)48(61)52-28-32-7-9-36(10-8-32)46-31(2)53-30-64-46/h7-22,30,39,42,47,56-58H,6,23-29H2,1-5H3,(H,51,59)(H,52,61)(H,54,60)/t39-,42+,47?/m1/s1
• InChIKey: RMHPTBJTRLOZIP-AAPOBOIYSA-N
• XLogP: 6.98
• TPSA: 190.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.10
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (CID 175023949) is N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC(=O)CCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)c1ccc(O)cc1.

What is the InChIKey of N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is RMHPTBJTRLOZIP-AAPOBOIYSA-N. The full InChI is InChI=1S/C50H57N5O8S/c1-6-41(33-11-17-37(56)18-12-33)45(34-13-19-38(57)20-14-34)35-15-21-40(22-16-35)63-26-25-51-43(59)23-24-44(60)54-47(50(3,4)5)49(62)55-29-39(58)27-42(55)48(61)52-28-32-7-9-36(10-8-32)46-31(2)53-30-64-46/h7-22,30,39,42,47,56-58H,6,23-29H2,1-5H3,(H,51,59)(H,52,61)(H,54,60)/t39-,42+,47?/m1/s1.

What are the key properties of N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 888.10 g/mol, XLogP of 6.98, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethyl]-N'-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 175023949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).