4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C32H41N7O9 — CID 66854810

About 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 66854810) has the molecular formula C32H41N7O9 and a molecular weight of 667.72 g/mol. Its IUPAC name is 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 66854810
• Molecular Formula: C32H41N7O9
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.30
• IUPAC Name: 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-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(OC(C)C(=O)N3CCC3C(=O)NC3CC3)n(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H41N7O9/c1-3-47-32(46)37-17-15-36(16-18-37)31(45)23(11-12-27(40)41)34-28(42)24-19-26(39(35-24)22-7-5-4-6-8-22)48-20(2)30(44)38-14-13-25(38)29(43)33-21-9-10-21/h4-8,19-21,23,25H,3,9-18H2,1-2H3,(H,33,43)(H,34,42)(H,40,41)
• InChIKey: KAIMHFXKOBXCSG-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 192.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 66854810) is 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-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(OC(C)C(=O)N3CCC3C(=O)NC3CC3)n(-c3ccccc3)n2)CC1.

What is the InChIKey of 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is KAIMHFXKOBXCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O9/c1-3-47-32(46)37-17-15-36(16-18-37)31(45)23(11-12-27(40)41)34-28(42)24-19-26(39(35-24)22-7-5-4-6-8-22)48-20(2)30(44)38-14-13-25(38)29(43)33-21-9-10-21/h4-8,19-21,23,25H,3,9-18H2,1-2H3,(H,33,43)(H,34,42)(H,40,41).

What are the key properties of 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 667.72 g/mol, XLogP of 0.78, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[1-[2-(cyclopropylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]oxy-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 66854810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).