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

C30H39N5O9 — CID 68600277

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68600277) has the molecular formula C30H39N5O9 and a molecular weight of 613.67 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68600277
• Molecular Formula: C30H39N5O9
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.27
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3CO)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C30H39N5O9/c1-3-43-30(42)34-13-11-33(12-14-34)29(41)22(8-9-27(38)39)32-28(40)24-16-25(21-7-6-19(2)15-23(21)31-24)44-18-26(37)35-10-4-5-20(35)17-36/h6-7,15-16,20,22,36H,3-5,8-14,17-18H2,1-2H3,(H,32,40)(H,38,39)
• InChIKey: WYDMHLYKHQWZRX-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 178.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68600277) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3CO)c3ccc(C)cc3n2)CC1.

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

The InChIKey is WYDMHLYKHQWZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O9/c1-3-43-30(42)34-13-11-33(12-14-34)29(41)22(8-9-27(38)39)32-28(40)24-16-25(21-7-6-19(2)15-23(21)31-24)44-18-26(37)35-10-4-5-20(35)17-36/h6-7,15-16,20,22,36H,3-5,8-14,17-18H2,1-2H3,(H,32,40)(H,38,39).

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 613.67 g/mol, XLogP of 1.17, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68600277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).