4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C27H34N6O10 — CID 66920259

About 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66920259) has the molecular formula C27H34N6O10 and a molecular weight of 602.60 g/mol. Its IUPAC name is 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66920259
• Molecular Formula: C27H34N6O10
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.23
• IUPAC Name: 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N(C)CC(=O)O)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C27H34N6O10/c1-3-42-27(41)32-13-11-31(12-14-32)26(40)19(9-10-23(35)36)28-25(39)20-15-22(33(29-20)18-7-5-4-6-8-18)43-17-21(34)30(2)16-24(37)38/h4-8,15,19H,3,9-14,16-17H2,1-2H3,(H,28,39)(H,35,36)(H,37,38)
• InChIKey: QHIYANGVRIPGPQ-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 200.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66920259) is 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N(C)CC(=O)O)n(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is QHIYANGVRIPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O10/c1-3-42-27(41)32-13-11-31(12-14-32)26(40)19(9-10-23(35)36)28-25(39)20-15-22(33(29-20)18-7-5-4-6-8-18)43-17-21(34)30(2)16-24(37)38/h4-8,15,19H,3,9-14,16-17H2,1-2H3,(H,28,39)(H,35,36)(H,37,38).

What are the key properties of 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 602.60 g/mol, XLogP of 0.06, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[2-[carboxymethyl(methyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66920259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).