4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide

C30H33N7O5 — CID 137415126

About 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide

4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 137415126) has the molecular formula C30H33N7O5 and a molecular weight of 571.64 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 137415126
• Molecular Formula: C30H33N7O5
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.25
• IUPAC Name: 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(CC#Cc3ccc(C(=O)N4CCC(N)CC4)cc3)c(=O)n2)cc1
• InChI: InChI=1S/C30H33N7O5/c1-30(32,19-38)28(41)33-24-10-8-21(9-11-24)26(39)34-25-14-18-37(29(42)35-25)15-2-3-20-4-6-22(7-5-20)27(40)36-16-12-23(31)13-17-36/h4-11,14,18,23,38H,12-13,15-17,19,31-32H2,1H3,(H,33,41)(H,34,35,39,42)
• InChIKey: HUHSOGGGWRZUMX-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 185.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide (CID 137415126) is 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide is CC(N)(CO)C(=O)Nc1ccc(C(=O)Nc2ccn(CC#Cc3ccc(C(=O)N4CCC(N)CC4)cc3)c(=O)n2)cc1.

What is the InChIKey of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is HUHSOGGGWRZUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O5/c1-30(32,19-38)28(41)33-24-10-8-21(9-11-24)26(39)34-25-14-18-37(29(42)35-25)15-2-3-20-4-6-22(7-5-20)27(40)36-16-12-23(31)13-17-36/h4-11,14,18,23,38H,12-13,15-17,19,31-32H2,1H3,(H,33,41)(H,34,35,39,42).

What are the key properties of 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide?

4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 571.64 g/mol, XLogP of 0.76, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[3-[4-(4-aminopiperidine-1-carbonyl)phenyl]prop-2-ynyl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 137415126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).