(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C52H61N5O9S — CID 134327478

About (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134327478) has the molecular formula C52H61N5O9S and a molecular weight of 932.15 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 134327478
• Molecular Formula: C52H61N5O9S
• Molecular Weight: 932.15 g/mol
• Exact Mass: 931.42
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOc2ccc(Cn3c(-c4ccccc4)c(C)c4cc(O)ccc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H61N5O9S/c1-34-43-27-40(58)17-20-44(43)56(47(34)38-9-7-6-8-10-38)30-37-13-18-42(19-14-37)66-26-25-64-22-21-63-23-24-65-32-46(60)55-49(52(3,4)5)51(62)57-31-41(59)28-45(57)50(61)53-29-36-11-15-39(16-12-36)48-35(2)54-33-67-48/h6-20,27,33,41,45,49,58-59H,21-26,28-32H2,1-5H3,(H,53,61)(H,55,60)/t41-,45+,49?/m1/s1
• InChIKey: IXELOFXNHCMQOU-QGXHYFSMSA-N
• XLogP: 7.04
• TPSA: 173.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.15
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134327478) is (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOc2ccc(Cn3c(-c4ccccc4)c(C)c4cc(O)ccc43)cc2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IXELOFXNHCMQOU-QGXHYFSMSA-N. The full InChI is InChI=1S/C52H61N5O9S/c1-34-43-27-40(58)17-20-44(43)56(47(34)38-9-7-6-8-10-38)30-37-13-18-42(19-14-37)66-26-25-64-22-21-63-23-24-65-32-46(60)55-49(52(3,4)5)51(62)57-31-41(59)28-45(57)50(61)53-29-36-11-15-39(16-12-36)48-35(2)54-33-67-48/h6-20,27,33,41,45,49,58-59H,21-26,28-32H2,1-5H3,(H,53,61)(H,55,60)/t41-,45+,49?/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 932.15 g/mol, XLogP of 7.04, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[[2-[2-[2-[2-[4-[(5-hydroxy-3-methyl-2-phenylindol-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134327478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).