(2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C50H58N8O8S2 — CID 134579402

About (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 134579402) has the molecular formula C50H58N8O8S2 and a molecular weight of 963.20 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 134579402
• Molecular Formula: C50H58N8O8S2
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.38
• IUPAC Name: (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)c(CC(C)[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)c3cc(C)ns3)c2)C(C)C)on1
• InChI: InChI=1S/C50H58N8O8S2/c1-26(2)44(41-15-28(4)55-66-41)49(63)58-23-37(60)19-40(58)48(62)54-30(6)34-12-13-38(42-21-51-24-65-42)35(17-34)14-27(3)45(43-16-29(5)56-68-43)50(64)57-22-36(59)18-39(57)47(61)52-20-32-8-10-33(11-9-32)46-31(7)53-25-67-46/h8-13,15-17,21,24-27,30,36-37,39-40,44-45,59-60H,14,18-20,22-23H2,1-7H3,(H,52,61)(H,54,62)/t27?,30-,36+,37+,39-,40-,44+,45+/m0/s1
• InChIKey: YHQYBAMCZVZOCJ-PUEBXCPASA-N
• XLogP: 6.65
• TPSA: 217.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.20
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 134579402) is (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cnco3)c(CC(C)[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)c3cc(C)ns3)c2)C(C)C)on1.

What is the InChIKey of (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is YHQYBAMCZVZOCJ-PUEBXCPASA-N. The full InChI is InChI=1S/C50H58N8O8S2/c1-26(2)44(41-15-28(4)55-66-41)49(63)58-23-37(60)19-40(58)48(62)54-30(6)34-12-13-38(42-21-51-24-65-42)35(17-34)14-27(3)45(43-16-29(5)56-68-43)50(64)57-22-36(59)18-39(57)47(61)52-20-32-8-10-33(11-9-32)46-31(7)53-25-67-46/h8-13,15-17,21,24-27,30,36-37,39-40,44-45,59-60H,14,18-20,22-23H2,1-7H3,(H,52,61)(H,54,62)/t27?,30-,36+,37+,39-,40-,44+,45+/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 963.20 g/mol, XLogP of 6.65, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-N-[(1S)-1-[3-[(3S)-4-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-thiazol-5-yl)-4-oxobutyl]-4-(1,3-oxazol-5-yl)phenyl]ethyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134579402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).