N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

C31H48N8O3 — CID 154651589

About N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide

N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (PubChem CID 154651589) has the molecular formula C31H48N8O3 and a molecular weight of 580.78 g/mol. Its IUPAC name is N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• PubChem CID: 154651589
• Molecular Formula: C31H48N8O3
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.38
• IUPAC Name: N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide
• SMILES: CCN(CC1CCC[C@@H](N)C1)C(C)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1
• InChI: InChI=1S/C31H48N8O3/c1-5-36(21-24-7-6-8-25(32)20-24)22(2)19-23-9-11-26(12-10-23)39-14-13-27(35-30(39)42)34-29(41)38-17-15-37(16-18-38)28(40)31(3,4)33/h9-14,22,24-25H,5-8,15-21,32-33H2,1-4H3,(H,34,35,41,42)/t22?,24?,25-/m1/s1
• InChIKey: ZOHLXTBUWJTYPJ-PUOLSWATSA-N
• XLogP: 2.42
• TPSA: 142.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The IUPAC name of N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide (CID 154651589) is N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide.

What is the SMILES notation for N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The canonical SMILES for N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is CCN(CC1CCC[C@@H](N)C1)C(C)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1.

What is the InChIKey of N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

The InChIKey is ZOHLXTBUWJTYPJ-PUOLSWATSA-N. The full InChI is InChI=1S/C31H48N8O3/c1-5-36(21-24-7-6-8-25(32)20-24)22(2)19-23-9-11-26(12-10-23)39-14-13-27(35-30(39)42)34-29(41)38-17-15-37(16-18-38)28(40)31(3,4)33/h9-14,22,24-25H,5-8,15-21,32-33H2,1-4H3,(H,34,35,41,42)/t22?,24?,25-/m1/s1.

What are the key properties of N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide?

N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[[(3R)-3-aminocyclohexyl]methyl-ethylamino]propyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide is sourced from PubChem (CID 154651589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).