[2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid

C33H48N8O7 — CID 154997670

About [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid

[2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 154997670) has the molecular formula C33H48N8O7 and a molecular weight of 668.80 g/mol. Its IUPAC name is [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid
• PubChem CID: 154997670
• Molecular Formula: C33H48N8O7
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.36
• IUPAC Name: [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)(CC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CC1)NC(=O)O
• InChI: InChI=1S/C33H48N8O7/c1-32(2,3)48-31(47)34-24-11-15-38(16-12-24)14-10-23-6-8-25(9-7-23)41-17-13-26(36-29(41)44)35-28(43)40-20-18-39(19-21-40)27(42)22-33(4,5)37-30(45)46/h6-9,13,17,24,37H,10-12,14-16,18-22H2,1-5H3,(H,34,47)(H,45,46)(H,35,36,43,44)
• InChIKey: VMPBMSPWJDYWPK-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 178.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 154997670) is [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid.

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

The canonical SMILES for [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid is CC(C)(CC(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCN4CCC(NC(=O)OC(C)(C)C)CC4)cc3)c(=O)n2)CC1)NC(=O)O.

What is the InChIKey of [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid?

The InChIKey is VMPBMSPWJDYWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O7/c1-32(2,3)48-31(47)34-24-11-15-38(16-12-24)14-10-23-6-8-25(9-7-23)41-17-13-26(36-29(41)44)35-28(43)40-20-18-39(19-21-40)27(42)22-33(4,5)37-30(45)46/h6-9,13,17,24,37H,10-12,14-16,18-22H2,1-5H3,(H,34,47)(H,45,46)(H,35,36,43,44).

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

[2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 668.80 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[4-[[1-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]carbamoyl]piperazin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 154997670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).