tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C28H38N6O6 — CID 162516542

About tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 162516542) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162516542
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@H]3C)nc2=O)cc1
• InChI: InChI=1S/C28H38N6O6/c1-18-17-32(23(36)28(6,7)31-26(39)40-27(3,4)5)14-15-33(18)24(37)29-22-12-13-34(25(38)30-22)21-10-8-20(9-11-21)16-19(2)35/h8-13,18H,14-17H2,1-7H3,(H,31,39)(H,29,30,37,38)/t18-/m1/s1
• InChIKey: RNFKPLHHNLLKDO-GOSISDBHSA-N
• XLogP: 2.73
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 162516542) is tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C[C@H]3C)nc2=O)cc1.

What is the InChIKey of tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is RNFKPLHHNLLKDO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-18-17-32(23(36)28(6,7)31-26(39)40-27(3,4)5)14-15-33(18)24(37)29-22-12-13-34(25(38)30-22)21-10-8-20(9-11-21)16-19(2)35/h8-13,18H,14-17H2,1-7H3,(H,31,39)(H,29,30,37,38)/t18-/m1/s1.

What are the key properties of tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 554.65 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-1-[(3R)-3-methyl-4-[[2-oxo-1-[4-(2-oxopropyl)phenyl]pyrimidin-4-yl]carbamoyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162516542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).