4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C26H36N8O4 — CID 155006452

About 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 155006452) has the molecular formula C26H36N8O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• PubChem CID: 155006452
• Molecular Formula: C26H36N8O4
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.29
• IUPAC Name: 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
• SMILES: CC(N)(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(CN)[C@@H]5C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C26H36N8O4/c1-26(28,16-35)23(36)32-8-10-33(11-9-32)24(37)29-22-6-7-34(25(38)30-22)18-4-2-17(3-5-18)13-31-14-20-19(12-27)21(20)15-31/h2-7,19-21,35H,8-16,27-28H2,1H3,(H,29,30,37,38)/t19?,20-,21+,26?
• InChIKey: AISFEKMYYDYHPK-LVQXTLKGSA-N
• XLogP: -0.75
• TPSA: 163.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The IUPAC name of 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 155006452) is 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is CC(N)(CO)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4C[C@@H]5C(CN)[C@@H]5C4)cc3)c(=O)n2)CC1.

What is the InChIKey of 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

The InChIKey is AISFEKMYYDYHPK-LVQXTLKGSA-N. The full InChI is InChI=1S/C26H36N8O4/c1-26(28,16-35)23(36)32-8-10-33(11-9-32)24(37)29-22-6-7-34(25(38)30-22)18-4-2-17(3-5-18)13-31-14-20-19(12-27)21(20)15-31/h2-7,19-21,35H,8-16,27-28H2,1H3,(H,29,30,37,38)/t19?,20-,21+,26?.

What are the key properties of 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?

4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 524.63 g/mol, XLogP of -0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-3-hydroxy-2-methylpropanoyl)-N-[1-[4-[[(1S,5R)-6-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 155006452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).