(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H70N10O9S2 — CID 138534222

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 138534222) has the molecular formula C58H70N10O9S2 and a molecular weight of 1115.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 138534222
• Molecular Formula: C58H70N10O9S2
• Molecular Weight: 1115.39 g/mol
• Exact Mass: 1114.48
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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](NC(=O)CCOCCOCCOCCNCCNc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C58H70N10O9S2/c1-37(39-11-13-41(14-12-39)51-38(2)63-36-79-51)64-53(71)47-32-45(69)35-67(47)56(74)52(58(3,4)5)65-49(70)19-24-75-26-28-77-29-27-76-25-22-59-20-21-60-48-18-17-43(33-62-48)42-15-16-44-34-68(55(73)46(44)31-42)50(40-9-7-6-8-10-40)54(72)66-57-61-23-30-78-57/h6-18,23,30-31,33,36-37,45,47,50,52,59,69H,19-22,24-29,32,34-35H2,1-5H3,(H,60,62)(H,64,71)(H,65,70)(H,61,66,72)/t37-,45+,47-,50?,52+/m0/s1
• InChIKey: FCRYQJVVQOCINV-SIVIGEISSA-N
• XLogP: 6.78
• TPSA: 238.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1115.39
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 138534222) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-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](NC(=O)CCOCCOCCOCCNCCNc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FCRYQJVVQOCINV-SIVIGEISSA-N. The full InChI is InChI=1S/C58H70N10O9S2/c1-37(39-11-13-41(14-12-39)51-38(2)63-36-79-51)64-53(71)47-32-45(69)35-67(47)56(74)52(58(3,4)5)65-49(70)19-24-75-26-28-77-29-27-76-25-22-59-20-21-60-48-18-17-43(33-62-48)42-15-16-44-34-68(55(73)46(44)31-42)50(40-9-7-6-8-10-40)54(72)66-57-61-23-30-78-57/h6-18,23,30-31,33,36-37,45,47,50,52,59,69H,19-22,24-29,32,34-35H2,1-5H3,(H,60,62)(H,64,71)(H,65,70)(H,61,66,72)/t37-,45+,47-,50?,52+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1115.39 g/mol, XLogP of 6.78, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[2-[2-[2-[[5-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]-2-pyridinyl]amino]ethylamino]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138534222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).