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

C53H62FN5O9S — CID 134327413

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

(2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134327413) has the molecular formula C53H62FN5O9S and a molecular weight of 964.17 g/mol. Its IUPAC name is (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 134327413
• Molecular Formula: C53H62FN5O9S
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.43
• IUPAC Name: (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOc2ccc(Cn3c(-c4ccc(F)cc4)c(C)c4cc(O)ccc43)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H62FN5O9S/c1-33-44-27-41(60)17-20-45(44)58(48(33)38-13-15-40(54)16-14-38)29-36-7-18-43(19-8-36)68-26-25-66-22-21-65-23-24-67-31-47(62)57-50(53(4,5)6)52(64)59-30-42(61)28-46(59)51(63)56-34(2)37-9-11-39(12-10-37)49-35(3)55-32-69-49/h7-20,27,32,34,42,46,50,60-61H,21-26,28-31H2,1-6H3,(H,56,63)(H,57,62)/t34?,42-,46+,50?/m1/s1
• InChIKey: HDDINVOQVWBQHT-WSRALSSWSA-N
• XLogP: 7.74
• TPSA: 173.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	7.74
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)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134327413) is (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCCOc2ccc(Cn3c(-c4ccc(F)cc4)c(C)c4cc(O)ccc43)cc2)C(C)(C)C)cc1.

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

The InChIKey is HDDINVOQVWBQHT-WSRALSSWSA-N. The full InChI is InChI=1S/C53H62FN5O9S/c1-33-44-27-41(60)17-20-45(44)58(48(33)38-13-15-40(54)16-14-38)29-36-7-18-43(19-8-36)68-26-25-66-22-21-65-23-24-67-31-47(62)57-50(53(4,5)6)52(64)59-30-42(61)28-46(59)51(63)56-34(2)37-9-11-39(12-10-37)49-35(3)55-32-69-49/h7-20,27,32,34,42,46,50,60-61H,21-26,28-31H2,1-6H3,(H,56,63)(H,57,62)/t34?,42-,46+,50?/m1/s1.

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

(2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 964.17 g/mol, XLogP of 7.74, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[[2-[2-[2-[2-[4-[[2-(4-fluorophenyl)-5-hydroxy-3-methylindol-1-yl]methyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134327413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).