4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

C30H46ClN9O4 — CID 154997710

About 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride

4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (PubChem CID 154997710) has the molecular formula C30H46ClN9O4 and a molecular weight of 632.21 g/mol. Its IUPAC name is 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• PubChem CID: 154997710
• Molecular Formula: C30H46ClN9O4
• Molecular Weight: 632.21 g/mol
• Exact Mass: 631.34
• IUPAC Name: 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
• SMILES: CC(C)C(N)C(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)CC1.Cl
• InChI: InChI=1S/C30H45N9O4.ClH/c1-20(2)25(32)26(40)35-30(3,4)27(41)37-15-17-38(18-16-37)28(42)33-24-11-14-39(29(43)34-24)23-7-5-21(6-8-23)19-36-12-9-22(31)10-13-36;/h5-8,11,14,20,22,25H,9-10,12-13,15-19,31-32H2,1-4H3,(H,35,40)(H,33,34,42,43);1H
• InChIKey: RREFXXMLUKWPBD-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 171.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.21
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride (CID 154997710) is 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride.

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

The canonical SMILES for 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is CC(C)C(N)C(=O)NC(C)(C)C(=O)N1CCN(C(=O)Nc2ccn(-c3ccc(CN4CCC(N)CC4)cc3)c(=O)n2)CC1.Cl.

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

The InChIKey is RREFXXMLUKWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N9O4.ClH/c1-20(2)25(32)26(40)35-30(3,4)27(41)37-15-17-38(18-16-37)28(42)33-24-11-14-39(29(43)34-24)23-7-5-21(6-8-23)19-36-12-9-22(31)10-13-36;/h5-8,11,14,20,22,25H,9-10,12-13,15-19,31-32H2,1-4H3,(H,35,40)(H,33,34,42,43);1H.

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

4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride has a molecular weight of 632.21 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-amino-3-methylbutanoyl)amino]-2-methylpropanoyl]-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 154997710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).