(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

C29H47N5O5 — CID 168903234

About (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 168903234) has the molecular formula C29H47N5O5 and a molecular weight of 545.73 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 168903234
• Molecular Formula: C29H47N5O5
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.36
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC1CC(OC2CCN(CC3CCN(c4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(N)=O)C(C)C)on4)CC3)CC2)C1
• InChI: InChI=1S/C29H47N5O5/c1-18(2)27(29(37)34-17-21(35)14-24(34)28(30)36)25-15-26(31-39-25)33-10-4-20(5-11-33)16-32-8-6-22(7-9-32)38-23-12-19(3)13-23/h15,18-24,27,35H,4-14,16-17H2,1-3H3,(H2,30,36)/t19?,21-,23?,24+,27-/m1/s1
• InChIKey: CSPIYYLFCKVFKB-YVCCDIACSA-N
• XLogP: 2.36
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (CID 168903234) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is CC1CC(OC2CCN(CC3CCN(c4cc([C@H](C(=O)N5C[C@H](O)C[C@H]5C(N)=O)C(C)C)on4)CC3)CC2)C1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is CSPIYYLFCKVFKB-YVCCDIACSA-N. The full InChI is InChI=1S/C29H47N5O5/c1-18(2)27(29(37)34-17-21(35)14-24(34)28(30)36)25-15-26(31-39-25)33-10-4-20(5-11-33)16-32-8-6-22(7-9-32)38-23-12-19(3)13-23/h15,18-24,27,35H,4-14,16-17H2,1-3H3,(H2,30,36)/t19?,21-,23?,24+,27-/m1/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[3-[4-[[4-(3-methylcyclobutyl)oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168903234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).