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

C49H56N8O8S2 — CID 134580015

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

(2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 134580015) has the molecular formula C49H56N8O8S2 and a molecular weight of 949.17 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-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-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 134580015
• Molecular Formula: C49H56N8O8S2
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.37
• IUPAC Name: (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-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)NCc2ccc(-c3cncs3)c(CC(C)[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4cncs4)cc3)c3cc(C)no3)c2)C(C)C)on1
• InChI: InChI=1S/C49H56N8O8S2/c1-26(2)44(40-14-28(4)54-64-40)48(62)56-22-35(58)17-38(56)46(60)52-19-31-7-12-37(43-21-51-25-67-43)34(16-31)13-27(3)45(41-15-29(5)55-65-41)49(63)57-23-36(59)18-39(57)47(61)53-30(6)32-8-10-33(11-9-32)42-20-50-24-66-42/h7-12,14-16,20-21,24-27,30,35-36,38-39,44-45,58-59H,13,17-19,22-23H2,1-6H3,(H,52,60)(H,53,61)/t27?,30-,35+,36+,38-,39-,44+,45+/m0/s1
• InChIKey: FUZXZOVLPRWIER-SHINBXIDSA-N
• XLogP: 6.35
• TPSA: 217.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-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-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 134580015) is (2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-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-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-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-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-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)NCc2ccc(-c3cncs3)c(CC(C)[C@@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4cncs4)cc3)c3cc(C)no3)c2)C(C)C)on1.

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

The InChIKey is FUZXZOVLPRWIER-SHINBXIDSA-N. The full InChI is InChI=1S/C49H56N8O8S2/c1-26(2)44(40-14-28(4)54-64-40)48(62)56-22-35(58)17-38(56)46(60)52-19-31-7-12-37(43-21-51-25-67-43)34(16-31)13-27(3)45(41-15-29(5)55-65-41)49(63)57-23-36(59)18-39(57)47(61)53-30(6)32-8-10-33(11-9-32)42-20-50-24-66-42/h7-12,14-16,20-21,24-27,30,35-36,38-39,44-45,58-59H,13,17-19,22-23H2,1-6H3,(H,52,60)(H,53,61)/t27?,30-,35+,36+,38-,39-,44+,45+/m0/s1.

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

(2S,4R)-4-hydroxy-N-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 949.17 g/mol, XLogP of 6.35, 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-[[3-[(3R)-4-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-(3-methyl-1,2-oxazol-5-yl)-4-oxobutyl]-4-(1,3-thiazol-5-yl)phenyl]methyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134580015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).