4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C35H46N6O9 — CID 68599801

About 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68599801) has the molecular formula C35H46N6O9 and a molecular weight of 694.79 g/mol. Its IUPAC name is 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68599801
• Molecular Formula: C35H46N6O9
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.33
• IUPAC Name: 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-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)C(=O)N3CCCC3C(=O)NC3CC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C35H46N6O9/c1-5-49-34(48)40-17-15-39(16-18-40)32(46)24(12-13-29(42)43)38-30(44)26-20-28(23-11-8-21(2)19-25(23)37-26)50-35(3,4)33(47)41-14-6-7-27(41)31(45)36-22-9-10-22/h8,11,19-20,22,24,27H,5-7,9-10,12-18H2,1-4H3,(H,36,45)(H,38,44)(H,42,43)
• InChIKey: KBSTZLXKJJRGNY-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68599801) is 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-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)C(=O)N3CCCC3C(=O)NC3CC3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is KBSTZLXKJJRGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O9/c1-5-49-34(48)40-17-15-39(16-18-40)32(46)24(12-13-29(42)43)38-30(44)26-20-28(23-11-8-21(2)19-25(23)37-26)50-35(3,4)33(47)41-14-6-7-27(41)31(45)36-22-9-10-22/h8,11,19-20,22,24,27H,5-7,9-10,12-18H2,1-4H3,(H,36,45)(H,38,44)(H,42,43).

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

4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 694.79 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68599801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).