(2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C₅₈H₇₃N₅O₇S₂ — CID 154976779

About (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 154976779) has the molecular formula C₅₈H₇₃N₅O₇S₂ and a molecular weight of 1016.38 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 154976779
• Molecular Formula: C₅₈H₇₃N₅O₇S₂
• Molecular Weight: 1016.38 g/mol
• Exact Mass: 1015.50
• IUPAC Name: (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-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](C(N)CCCCCCCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C58H73N5O7S2/c1-36(38-15-17-40(18-16-38)53-37(2)60-35-71-53)61-55(68)48-32-44(66)34-63(48)56(69)51(57(3,4)5)47(59)14-12-10-9-11-13-29-62(58(6,7)8)30-31-70-45-26-21-39(22-27-45)52(67)50-46-28-25-43(65)33-49(46)72-54(50)41-19-23-42(64)24-20-41/h15-28,33,35-36,44,47-48,51,64-66H,9-14,29-32,34,59H2,1-8H3,(H,61,68)/t36-,44+,47?,48-,51-/m0/s1
• InChIKey: QUPSJKSXSUVBGL-UXTBUJBGSA-N
• XLogP: 11.29
• TPSA: 178.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.38
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	5
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-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 154976779) is (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-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](C(N)CCCCCCCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is QUPSJKSXSUVBGL-UXTBUJBGSA-N. The full InChI is InChI=1S/C58H73N5O7S2/c1-36(38-15-17-40(18-16-38)53-37(2)60-35-71-53)61-55(68)48-32-44(66)34-63(48)56(69)51(57(3,4)5)47(59)14-12-10-9-11-13-29-62(58(6,7)8)30-31-70-45-26-21-39(22-27-45)52(67)50-46-28-25-43(65)33-49(46)72-54(50)41-19-23-42(64)24-20-41/h15-28,33,35-36,44,47-48,51,64-66H,9-14,29-32,34,59H2,1-8H3,(H,61,68)/t36-,44+,47?,48-,51-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1016.38 g/mol, XLogP of 11.29, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3-amino-2-tert-butyl-10-[tert-butyl-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]amino]decanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154976779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154976779 — identifiers, structure, computed properties (public domain)

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