[1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

C29H42N8O5 — CID 154997811

About [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 154997811) has the molecular formula C29H42N8O5 and a molecular weight of 582.71 g/mol. Its IUPAC name is [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 154997811
• Molecular Formula: C29H42N8O5
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.33
• IUPAC Name: [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(C)(NC(=O)O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(C(C)(C)N)CC4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C29H42N8O5/c1-28(2,30)21-9-12-34(13-10-21)19-20-5-7-22(8-6-20)37-14-11-23(32-26(37)40)31-25(39)36-17-15-35(16-18-36)24(38)29(3,4)33-27(41)42/h5-8,11,14,21,33H,9-10,12-13,15-19,30H2,1-4H3,(H,41,42)(H,31,32,39,40)
• InChIKey: UMSLCWXXHYQAFW-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 166.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 154997811) is [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is CC(C)(NC(=O)O)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(C(C)(C)N)CC4)cc3)c(=O)n2)CC1.

What is the InChIKey of [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is UMSLCWXXHYQAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O5/c1-28(2,30)21-9-12-34(13-10-21)19-20-5-7-22(8-6-20)37-14-11-23(32-26(37)40)31-25(39)36-17-15-35(16-18-36)24(38)29(3,4)33-27(41)42/h5-8,11,14,21,33H,9-10,12-13,15-19,30H2,1-4H3,(H,41,42)(H,31,32,39,40).

What are the key properties of [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?

[1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 582.71 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 154997811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).