4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C33H42N6O9 — CID 68597123

About 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68597123) has the molecular formula C33H42N6O9 and a molecular weight of 666.73 g/mol. Its IUPAC name is 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68597123
• Molecular Formula: C33H42N6O9
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.30
• IUPAC Name: 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-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)N3CCCCC3C(=O)NC3CC3)c3ccccc3n2)CC1
• InChI: InChI=1S/C33H42N6O9/c1-2-47-33(46)38-17-15-37(16-18-38)32(45)24(12-13-29(41)42)36-30(43)25-19-27(22-7-3-4-8-23(22)35-25)48-20-28(40)39-14-6-5-9-26(39)31(44)34-21-10-11-21/h3-4,7-8,19,21,24,26H,2,5-6,9-18,20H2,1H3,(H,34,44)(H,36,43)(H,41,42)
• InChIKey: QWJCYPMQQXRNIQ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68597123) is 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-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)N3CCCCC3C(=O)NC3CC3)c3ccccc3n2)CC1.

What is the InChIKey of 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is QWJCYPMQQXRNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O9/c1-2-47-33(46)38-17-15-37(16-18-38)32(45)24(12-13-29(41)42)36-30(43)25-19-27(22-7-3-4-8-23(22)35-25)48-20-28(40)39-14-6-5-9-26(39)31(44)34-21-10-11-21/h3-4,7-8,19,21,24,26H,2,5-6,9-18,20H2,1H3,(H,34,44)(H,36,43)(H,41,42).

What are the key properties of 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 666.73 g/mol, XLogP of 1.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68597123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).