tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate

C34H53N7O5 — CID 146723406

About tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate

tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate (PubChem CID 146723406) has the molecular formula C34H53N7O5 and a molecular weight of 639.84 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
• PubChem CID: 146723406
• Molecular Formula: C34H53N7O5
• Molecular Weight: 639.84 g/mol
• Exact Mass: 639.41
• IUPAC Name: tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate
• SMILES: Cc1nc(N2C[C@H](CC(=O)OC(C)(C)C)[C@@H](N3CCCCC3=O)C2)ncc1OCC[C@@H](C)C1CCN(c2nc(C(C)C)no2)CC1
• InChI: InChI=1S/C34H53N7O5/c1-22(2)31-37-33(46-38-31)39-15-11-25(12-16-39)23(3)13-17-44-28-19-35-32(36-24(28)4)40-20-26(18-30(43)45-34(5,6)7)27(21-40)41-14-9-8-10-29(41)42/h19,22-23,25-27H,8-18,20-21H2,1-7H3/t23-,26+,27+/m1/s1
• InChIKey: RFKRCYOVRSDMKU-NPAAKHOSSA-N
• XLogP: 5.16
• TPSA: 127.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.84
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate (CID 146723406) is tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate is Cc1nc(N2C[C@H](CC(=O)OC(C)(C)C)[C@@H](N3CCCCC3=O)C2)ncc1OCC[C@@H](C)C1CCN(c2nc(C(C)C)no2)CC1.

What is the InChIKey of tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate?

The InChIKey is RFKRCYOVRSDMKU-NPAAKHOSSA-N. The full InChI is InChI=1S/C34H53N7O5/c1-22(2)31-37-33(46-38-31)39-15-11-25(12-16-39)23(3)13-17-44-28-19-35-32(36-24(28)4)40-20-26(18-30(43)45-34(5,6)7)27(21-40)41-14-9-8-10-29(41)42/h19,22-23,25-27H,8-18,20-21H2,1-7H3/t23-,26+,27+/m1/s1.

What are the key properties of tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate?

tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate has a molecular weight of 639.84 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,4R)-1-[4-methyl-5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 146723406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).