[2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid

C33H48N8O7 — CID 154997858

About [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid

[2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid (PubChem CID 154997858) has the molecular formula C33H48N8O7 and a molecular weight of 668.80 g/mol. Its IUPAC name is [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid
• PubChem CID: 154997858
• Molecular Formula: C33H48N8O7
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.36
• IUPAC Name: [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid
• SMILES: CC1CC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)CCC1NC(=O)O
• InChI: InChI=1S/C33H48N8O7/c1-21-19-23(9-12-25(21)35-30(45)46)34-20-22-7-10-24(11-8-22)41-14-13-26(37-29(41)44)36-28(43)40-17-15-39(16-18-40)27(42)33(5,6)38-31(47)48-32(2,3)4/h7-8,10-11,13-14,21,23,25,34-35H,9,12,15-20H2,1-6H3,(H,38,47)(H,45,46)(H,36,37,43,44)
• InChIKey: LOKQZTPTIHKAKV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 187.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid?

The IUPAC name of [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid (CID 154997858) is [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid.

What is the SMILES notation for [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid?

The canonical SMILES for [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid is CC1CC(NCc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)nc3=O)cc2)CCC1NC(=O)O.

What is the InChIKey of [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid?

The InChIKey is LOKQZTPTIHKAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O7/c1-21-19-23(9-12-25(21)35-30(45)46)34-20-22-7-10-24(11-8-22)41-14-13-26(37-29(41)44)36-28(43)40-17-15-39(16-18-40)27(42)33(5,6)38-31(47)48-32(2,3)4/h7-8,10-11,13-14,21,23,25,34-35H,9,12,15-20H2,1-6H3,(H,38,47)(H,45,46)(H,36,37,43,44).

What are the key properties of [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid?

[2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid has a molecular weight of 668.80 g/mol, XLogP of 3.13, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[[4-[4-[[4-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]methylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 154997858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).