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

C27H38N8O3 — CID 154650713

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

N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154650713) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154650713
• Molecular Formula: C27H38N8O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.31
• IUPAC Name: N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(N)C1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCN(C(=O)C(C)(C)N)CC5)nc4=O)cc3)C[C@@H]12
• InChI: InChI=1S/C27H38N8O3/c1-17(28)23-20-15-32(16-21(20)23)14-18-4-6-19(7-5-18)35-9-8-22(31-26(35)38)30-25(37)34-12-10-33(11-13-34)24(36)27(2,3)29/h4-9,17,20-21,23H,10-16,28-29H2,1-3H3,(H,30,31,37,38)/t17?,20-,21+,23?
• InChIKey: XADSNRYOCAZUGI-PKNONZTCSA-N
• XLogP: 0.67
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154650713) is N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(N)C1[C@H]2CN(Cc3ccc(-n4ccc(NC(=O)N5CCN(C(=O)C(C)(C)N)CC5)nc4=O)cc3)C[C@@H]12.

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

The InChIKey is XADSNRYOCAZUGI-PKNONZTCSA-N. The full InChI is InChI=1S/C27H38N8O3/c1-17(28)23-20-15-32(16-21(20)23)14-18-4-6-19(7-5-18)35-9-8-22(31-26(35)38)30-25(37)34-12-10-33(11-13-34)24(36)27(2,3)29/h4-9,17,20-21,23H,10-16,28-29H2,1-3H3,(H,30,31,37,38)/t17?,20-,21+,23?.

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

N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[(1R,5S)-6-(1-aminoethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).