N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride

C27H41ClN8O4 — CID 162716189

About N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride

N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride (PubChem CID 162716189) has the molecular formula C27H41ClN8O4 and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 162716189
• Molecular Formula: C27H41ClN8O4
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.29
• IUPAC Name: N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride
• SMILES: C[C@H](N)C1CCN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)[C@@](C)(N)CO)CC4)nc3=O)cc2)CC1.Cl
• InChI: InChI=1S/C27H40N8O4.ClH/c1-19(28)21-7-10-32(11-8-21)17-20-3-5-22(6-4-20)35-12-9-23(31-26(35)39)30-25(38)34-15-13-33(14-16-34)24(37)27(2,29)18-36;/h3-6,9,12,19,21,36H,7-8,10-11,13-18,28-29H2,1-2H3,(H,30,31,38,39);1H/t19-,27-;/m0./s1
• InChIKey: VGHJZHPTZOMMGY-XVVTZLOKSA-N
• XLogP: 0.60
• TPSA: 163.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride?

The IUPAC name of N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride (CID 162716189) is N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride is C[C@H](N)C1CCN(Cc2ccc(-n3ccc(NC(=O)N4CCN(C(=O)[C@@](C)(N)CO)CC4)nc3=O)cc2)CC1.Cl.

What is the InChIKey of N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride?

The InChIKey is VGHJZHPTZOMMGY-XVVTZLOKSA-N. The full InChI is InChI=1S/C27H40N8O4.ClH/c1-19(28)21-7-10-32(11-8-21)17-20-3-5-22(6-4-20)35-12-9-23(31-26(35)39)30-25(38)34-15-13-33(14-16-34)24(37)27(2,29)18-36;/h3-6,9,12,19,21,36H,7-8,10-11,13-18,28-29H2,1-2H3,(H,30,31,38,39);1H/t19-,27-;/m0./s1.

What are the key properties of N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride?

N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 577.13 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[(1S)-1-aminoethyl]piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 162716189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).