(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C51H72ClN9O9S2 — CID 155249088

About (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 155249088) has the molecular formula C51H72ClN9O9S2 and a molecular weight of 1054.78 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-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-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 155249088
• Molecular Formula: C51H72ClN9O9S2
• Molecular Weight: 1054.78 g/mol
• Exact Mass: 1053.46
• IUPAC Name: (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-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[C@](C=O)(NC(=O)CCOCCOCCOCCN2CCC[C@@H](Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C51H72ClN9O9S2/c1-34(2)72(66,67)44-13-9-8-12-42(44)57-47-41(52)28-53-49(58-47)56-39-11-10-19-60(29-39)20-22-69-24-26-70-25-23-68-21-18-45(64)59-51(32-62,50(5,6)7)31-61-30-40(63)27-43(61)48(65)55-35(3)37-14-16-38(17-15-37)46-36(4)54-33-71-46/h8-9,12-17,28,32-35,39-40,43,63H,10-11,18-27,29-31H2,1-7H3,(H,55,65)(H,59,64)(H2,53,56,57,58)/t35-,39+,40+,43-,51+/m0/s1
• InChIKey: GSBMKRSXVHVOGB-AJJLTADXSA-N
• XLogP: 6.22
• TPSA: 226.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-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-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 155249088) is (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-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-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-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-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-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[C@](C=O)(NC(=O)CCOCCOCCOCCN2CCC[C@@H](Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)C2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is GSBMKRSXVHVOGB-AJJLTADXSA-N. The full InChI is InChI=1S/C51H72ClN9O9S2/c1-34(2)72(66,67)44-13-9-8-12-42(44)57-47-41(52)28-53-49(58-47)56-39-11-10-19-60(29-39)20-22-69-24-26-70-25-23-68-21-18-45(64)59-51(32-62,50(5,6)7)31-61-30-40(63)27-43(61)48(65)55-35(3)37-14-16-38(17-15-37)46-36(4)54-33-71-46/h8-9,12-17,28,32-35,39-40,43,63H,10-11,18-27,29-31H2,1-7H3,(H,55,65)(H,59,64)(H2,53,56,57,58)/t35-,39+,40+,43-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1054.78 g/mol, XLogP of 6.22, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[(3R)-3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-formyl-3,3-dimethylbutyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155249088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).