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

C27H38N8O3 — CID 154650752

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

N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154650752) has the molecular formula C27H38N8O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154650752
• Molecular Formula: C27H38N8O3
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.31
• IUPAC Name: N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCCN4CC5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1
• InChI: InChI=1S/C27H38N8O3/c1-27(2,29)24(36)33-12-14-34(15-13-33)25(37)30-22-9-11-35(26(38)31-22)19-7-5-18(6-8-19)4-3-10-32-16-20-21(17-32)23(20)28/h5-9,11,20-21,23H,3-4,10,12-17,28-29H2,1-2H3,(H,30,31,37,38)/t20-,21?,23?/m1/s1
• InChIKey: SOEPSNVVGJRCDO-HVIUMASTSA-N
• XLogP: 0.47
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154650752) is N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

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

The canonical SMILES for N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CC(C)(N)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CCCN4CC5C(N)[C@@H]5C4)cc3)c(=O)n2)CC1.

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

The InChIKey is SOEPSNVVGJRCDO-HVIUMASTSA-N. The full InChI is InChI=1S/C27H38N8O3/c1-27(2,29)24(36)33-12-14-34(15-13-33)25(37)30-22-9-11-35(26(38)31-22)19-7-5-18(6-8-19)4-3-10-32-16-20-21(17-32)23(20)28/h5-9,11,20-21,23H,3-4,10,12-17,28-29H2,1-2H3,(H,30,31,37,38)/t20-,21?,23?/m1/s1.

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

N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-[(5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154650752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).