5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C28H36N6O7 — CID 67462214

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 67462214) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 67462214
• Molecular Formula: C28H36N6O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCCC3CO)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C28H36N6O7/c1-2-41-28(40)33-15-13-32(14-16-33)27(39)21(10-11-24(36)37)30-26(38)22-17-23(34-12-6-9-20(34)18-35)31-25(29-22)19-7-4-3-5-8-19/h3-5,7-8,17,20-21,35H,2,6,9-16,18H2,1H3,(H,30,38)(H,36,37)
• InChIKey: YBWKBEGCXJNQAG-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 165.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 67462214) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCCC3CO)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is YBWKBEGCXJNQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7/c1-2-41-28(40)33-15-13-32(14-16-33)27(39)21(10-11-24(36)37)30-26(38)22-17-23(34-12-6-9-20(34)18-35)31-25(29-22)19-7-4-3-5-8-19/h3-5,7-8,17,20-21,35H,2,6,9-16,18H2,1H3,(H,30,38)(H,36,37).

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 568.63 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67462214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).