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

C32H40N8O8 — CID 66855085

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 66855085) has the molecular formula C32H40N8O8 and a molecular weight of 664.72 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 66855085
• Molecular Formula: C32H40N8O8
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.30
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3c3ncc(C)[nH]3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H40N8O8/c1-3-47-32(46)38-16-14-37(15-17-38)31(45)23(11-12-28(42)43)35-30(44)24-18-27(40(36-24)22-8-5-4-6-9-22)48-20-26(41)39-13-7-10-25(39)29-33-19-21(2)34-29/h4-6,8-9,18-19,23,25H,3,7,10-17,20H2,1-2H3,(H,33,34)(H,35,44)(H,42,43)
• InChIKey: LHSSKYXYIJQMHP-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 192.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid (CID 66855085) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3c3ncc(C)[nH]3)n(-c3ccccc3)n2)CC1.

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

The InChIKey is LHSSKYXYIJQMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O8/c1-3-47-32(46)38-16-14-37(15-17-38)31(45)23(11-12-28(42)43)35-30(44)24-18-27(40(36-24)22-8-5-4-6-9-22)48-20-26(41)39-13-7-10-25(39)29-33-19-21(2)34-29/h4-6,8-9,18-19,23,25H,3,7,10-17,20H2,1-2H3,(H,33,34)(H,35,44)(H,42,43).

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 664.72 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[5-[2-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66855085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).