4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C34H44N6O9 — CID 68600475

About 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68600475) has the molecular formula C34H44N6O9 and a molecular weight of 680.76 g/mol. Its IUPAC name is 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68600475
• Molecular Formula: C34H44N6O9
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.32
• IUPAC Name: 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-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)N3CCCC3C(=O)NC3CC3)c3ccc(CC)cc3n2)CC1
• InChI: InChI=1S/C34H44N6O9/c1-3-21-7-10-23-25(18-21)36-26(19-28(23)49-20-29(41)40-13-5-6-27(40)32(45)35-22-8-9-22)31(44)37-24(11-12-30(42)43)33(46)38-14-16-39(17-15-38)34(47)48-4-2/h7,10,18-19,22,24,27H,3-6,8-9,11-17,20H2,1-2H3,(H,35,45)(H,37,44)(H,42,43)
• InChIKey: MWJQWKLCGYJJGV-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68600475) is 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-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)N3CCCC3C(=O)NC3CC3)c3ccc(CC)cc3n2)CC1.

What is the InChIKey of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is MWJQWKLCGYJJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O9/c1-3-21-7-10-23-25(18-21)36-26(19-28(23)49-20-29(41)40-13-5-6-27(40)32(45)35-22-8-9-22)31(44)37-24(11-12-30(42)43)33(46)38-14-16-39(17-15-38)34(47)48-4-2/h7,10,18-19,22,24,27H,3-6,8-9,11-17,20H2,1-2H3,(H,35,45)(H,37,44)(H,42,43).

What are the key properties of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 680.76 g/mol, XLogP of 1.71, 13 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)pyrrolidin-1-yl]-2-oxoethoxy]-7-ethylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68600475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).