1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C58H73FN8O9S2 — CID 167241698

About 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 167241698) has the molecular formula C58H73FN8O9S2 and a molecular weight of 1109.40 g/mol. Its IUPAC name is 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 167241698
• Molecular Formula: C58H73FN8O9S2
• Molecular Weight: 1109.40 g/mol
• Exact Mass: 1108.49
• IUPAC Name: 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(OCC(C)(C)c3cc(C(C(=O)N4CC(O)CC4C(=O)NC(CO)c4ccc(-c5scnc5C)cc4)C(C)C)on3)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1
• InChI: InChI=1S/C58H73FN8O9S2/c1-31(2)49(45-22-47(64-75-45)57(7,8)9)56(73)67-26-40(21-44(67)54(71)62-41(24-59)35-12-16-37(17-13-35)51-33(5)60-29-77-51)74-28-58(10,11)48-23-46(76-65-48)50(32(3)4)55(72)66-25-39(69)20-43(66)53(70)63-42(27-68)36-14-18-38(19-15-36)52-34(6)61-30-78-52/h12-19,22-23,29-32,39-44,49-50,68-69H,20-21,24-28H2,1-11H3,(H,62,71)(H,63,70)
• InChIKey: CZZJGQYIRYIAAC-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 226.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.40
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 167241698) is 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(OCC(C)(C)c3cc(C(C(=O)N4CC(O)CC4C(=O)NC(CO)c4ccc(-c5scnc5C)cc4)C(C)C)on3)CN2C(=O)C(c2cc(C(C)(C)C)no2)C(C)C)cc1.

What is the InChIKey of 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CZZJGQYIRYIAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73FN8O9S2/c1-31(2)49(45-22-47(64-75-45)57(7,8)9)56(73)67-26-40(21-44(67)54(71)62-41(24-59)35-12-16-37(17-13-35)51-33(5)60-29-77-51)74-28-58(10,11)48-23-46(76-65-48)50(32(3)4)55(72)66-25-39(69)20-43(66)53(70)63-42(27-68)36-14-18-38(19-15-36)52-34(6)61-30-78-52/h12-19,22-23,29-32,39-44,49-50,68-69H,20-21,24-28H2,1-11H3,(H,62,71)(H,63,70).

What are the key properties of 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1109.40 g/mol, XLogP of 8.91, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[1-[1-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3-methylbutanoyl]-5-[[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167241698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).