1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C39H57N5O4S — CID 171106539

About 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 171106539) has the molecular formula C39H57N5O4S and a molecular weight of 691.98 g/mol. Its IUPAC name is 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 171106539
• Molecular Formula: C39H57N5O4S
• Molecular Weight: 691.98 g/mol
• Exact Mass: 691.41
• IUPAC Name: 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCC(CC)(CC1CCCN(c2cc(C(C(=O)N3CC(O)CC3C(=O)NC(C)c3ccc(-c4scnc4C)cc3)C(C)C)on2)C1)C(C)C
• InChI: InChI=1S/C39H57N5O4S/c1-9-39(10-2,25(5)6)20-28-12-11-17-43(21-28)34-19-33(48-42-34)35(24(3)4)38(47)44-22-31(45)18-32(44)37(46)41-26(7)29-13-15-30(16-14-29)36-27(8)40-23-49-36/h13-16,19,23-26,28,31-32,35,45H,9-12,17-18,20-22H2,1-8H3,(H,41,46)
• InChIKey: MFEHNZHUCIRQEI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.98
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 171106539) is 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCC(CC)(CC1CCCN(c2cc(C(C(=O)N3CC(O)CC3C(=O)NC(C)c3ccc(-c4scnc4C)cc3)C(C)C)on2)C1)C(C)C.

What is the InChIKey of 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is MFEHNZHUCIRQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N5O4S/c1-9-39(10-2,25(5)6)20-28-12-11-17-43(21-28)34-19-33(48-42-34)35(24(3)4)38(47)44-22-31(45)18-32(44)37(46)41-26(7)29-13-15-30(16-14-29)36-27(8)40-23-49-36/h13-16,19,23-26,28,31-32,35,45H,9-12,17-18,20-22H2,1-8H3,(H,41,46).

What are the key properties of 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 691.98 g/mol, XLogP of 7.75, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-(2,2-diethyl-3-methylbutyl)piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171106539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).