(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C45H51N5O8S2 — CID 118881666

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118881666) has the molecular formula C45H51N5O8S2 and a molecular weight of 854.06 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118881666
• Molecular Formula: C45H51N5O8S2
• Molecular Weight: 854.06 g/mol
• Exact Mass: 853.32
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccccc1Oc1ccc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)cc1C
• InChI: InChI=1S/C45H51N5O8S2/c1-27-9-7-8-10-35(27)58-36-16-13-31(21-28(36)2)22-37-42(54)49(44(56)60-37)18-20-57-19-17-38(52)48-40(45(4,5)6)43(55)50-25-33(51)23-34(50)41(53)46-24-30-11-14-32(15-12-30)39-29(3)47-26-59-39/h7-16,21-22,26,33-34,40,51H,17-20,23-25H2,1-6H3,(H,46,53)(H,48,52)/b37-22-/t33-,34+,40-/m1/s1
• InChIKey: SHLFBBCCQKUQCE-XBLRUSPYSA-N
• XLogP: 6.78
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.06
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 118881666) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ccccc1Oc1ccc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)cc1C.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is SHLFBBCCQKUQCE-XBLRUSPYSA-N. The full InChI is InChI=1S/C45H51N5O8S2/c1-27-9-7-8-10-35(27)58-36-16-13-31(21-28(36)2)22-37-42(54)49(44(56)60-37)18-20-57-19-17-38(52)48-40(45(4,5)6)43(55)50-25-33(51)23-34(50)41(53)46-24-30-11-14-32(15-12-30)39-29(3)47-26-59-39/h7-16,21-22,26,33-34,40,51H,17-20,23-25H2,1-6H3,(H,46,53)(H,48,52)/b37-22-/t33-,34+,40-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 854.06 g/mol, XLogP of 6.78, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-[2-[(5Z)-5-[[3-methyl-4-(2-methylphenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethoxy]propanoylamino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118881666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).