(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H56N6O9S2 — CID 172987735

About (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 172987735) has the molecular formula C56H56N6O9S2 and a molecular weight of 1021.23 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 172987735
• Molecular Formula: C56H56N6O9S2
• Molecular Weight: 1021.23 g/mol
• Exact Mass: 1020.36
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOc2ccc(/C=N/NC(=O)c3cccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)c3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H56N6O9S2/c1-32(35-13-15-36(16-14-35)50-33(2)57-31-72-50)59-54(69)45-27-42(65)30-62(45)55(70)52(56(3,4)5)60-47(66)10-7-25-71-43-22-11-34(12-23-43)29-58-61-53(68)39-9-6-8-38(26-39)49(67)48-44-24-21-41(64)28-46(44)73-51(48)37-17-19-40(63)20-18-37/h6,8-9,11-24,26,28-29,31-32,42,45,52,63-65H,7,10,25,27,30H2,1-5H3,(H,59,69)(H,60,66)(H,61,68)/b58-29+/t32-,42+,45-,52+/m0/s1
• InChIKey: PKTMCHFDKQRUQF-SBIILFOSSA-N
• XLogP: 8.94
• TPSA: 219.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.23
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 172987735) is (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCOc2ccc(/C=N/NC(=O)c3cccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)c3)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PKTMCHFDKQRUQF-SBIILFOSSA-N. The full InChI is InChI=1S/C56H56N6O9S2/c1-32(35-13-15-36(16-14-35)50-33(2)57-31-72-50)59-54(69)45-27-42(65)30-62(45)55(70)52(56(3,4)5)60-47(66)10-7-25-71-43-22-11-34(12-23-43)29-58-61-53(68)39-9-6-8-38(26-39)49(67)48-44-24-21-41(64)28-46(44)73-51(48)37-17-19-40(63)20-18-37/h6,8-9,11-24,26,28-29,31-32,42,45,52,63-65H,7,10,25,27,30H2,1-5H3,(H,59,69)(H,60,66)(H,61,68)/b58-29+/t32-,42+,45-,52+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1021.23 g/mol, XLogP of 8.94, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2S)-2-[4-[4-[(E)-[[3-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]benzoyl]hydrazinylidene]methyl]phenoxy]butanoylamino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172987735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).