(2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C58H65N5O8S — CID 175338705

About (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175338705) has the molecular formula C58H65N5O8S and a molecular weight of 992.25 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175338705
• Molecular Formula: C58H65N5O8S
• Molecular Weight: 992.25 g/mol
• Exact Mass: 991.46
• IUPAC Name: (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC(=O)CCc2ccc(CCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C58H65N5O8S/c1-6-49(41-17-23-45(64)24-18-41)53(42-19-25-46(65)26-20-42)43-21-27-48(28-22-43)71-32-31-59-51(67)29-13-38-7-9-39(10-8-38)14-30-52(68)62-55(58(3,4)5)57(70)63-35-47(66)33-50(63)56(69)60-34-40-11-15-44(16-12-40)54-37(2)61-36-72-54/h7-12,15-28,36,47,50,55,64-66H,6,13-14,29-35H2,1-5H3,(H,59,67)(H,60,69)(H,62,68)/t47-,50+,55?/m1/s1
• InChIKey: IBBZRFPKDLZJKX-ZELBDVDKSA-N
• XLogP: 8.77
• TPSA: 190.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.25
LogP ≤ 5	8.77
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 (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175338705) is (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC(=O)CCc2ccc(CCC(=O)NC(C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1)c1ccc(O)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IBBZRFPKDLZJKX-ZELBDVDKSA-N. The full InChI is InChI=1S/C58H65N5O8S/c1-6-49(41-17-23-45(64)24-18-41)53(42-19-25-46(65)26-20-42)43-21-27-48(28-22-43)71-32-31-59-51(67)29-13-38-7-9-39(10-8-38)14-30-52(68)62-55(58(3,4)5)57(70)63-35-47(66)33-50(63)56(69)60-34-40-11-15-44(16-12-40)54-37(2)61-36-72-54/h7-12,15-28,36,47,50,55,64-66H,6,13-14,29-35H2,1-5H3,(H,59,67)(H,60,69)(H,62,68)/t47-,50+,55?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 992.25 g/mol, XLogP of 8.77, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-[4-[3-[2-[4-[1,2-bis(4-hydroxyphenyl)but-1-enyl]phenoxy]ethylamino]-3-oxopropyl]phenyl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175338705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).