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

C32H50N8O5 — CID 66605996

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

tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 66605996) has the molecular formula C32H50N8O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 66605996
• Molecular Formula: C32H50N8O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.39
• IUPAC Name: tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3ncc(N4C[C@H](NC(=O)OC(C)(C)C)[C@H](N5CCCCC5=O)C4)cn3)CC2)n1
• InChI: InChI=1S/C32H50N8O5/c1-21(2)28-36-30(45-37-28)38-14-10-23(11-15-38)22(3)12-16-43-29-33-17-24(18-34-29)39-19-25(35-31(42)44-32(4,5)6)26(20-39)40-13-8-7-9-27(40)41/h17-18,21-23,25-26H,7-16,19-20H2,1-6H3,(H,35,42)/t22-,25+,26-/m1/s1
• InChIKey: CRAYTXGPBPCEHN-ZSQFBXSQSA-N
• XLogP: 4.40
• TPSA: 139.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (CID 66605996) is tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is CC(C)c1noc(N2CCC([C@H](C)CCOc3ncc(N4C[C@H](NC(=O)OC(C)(C)C)[C@H](N5CCCCC5=O)C4)cn3)CC2)n1.

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

The InChIKey is CRAYTXGPBPCEHN-ZSQFBXSQSA-N. The full InChI is InChI=1S/C32H50N8O5/c1-21(2)28-36-30(45-37-28)38-14-10-23(11-15-38)22(3)12-16-43-29-33-17-24(18-34-29)39-19-25(35-31(42)44-32(4,5)6)26(20-39)40-13-8-7-9-27(40)41/h17-18,21-23,25-26H,7-16,19-20H2,1-6H3,(H,35,42)/t22-,25+,26-/m1/s1.

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

tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4R)-4-(2-oxopiperidin-1-yl)-1-[2-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 66605996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).