1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid

C31H39N5O9 — CID 68599504

About 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid

1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid (PubChem CID 68599504) has the molecular formula C31H39N5O9 and a molecular weight of 625.68 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid
• PubChem CID: 68599504
• Molecular Formula: C31H39N5O9
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.27
• IUPAC Name: 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C(=O)N3CC(C(=O)O)C3)c3ccccc3n2)CC1
• InChI: InChI=1S/C31H39N5O9/c1-5-44-30(43)35-14-12-34(13-15-35)28(40)23(10-11-25(37)45-31(2,3)4)33-26(38)24-16-21(20-8-6-7-9-22(20)32-24)27(39)36-17-19(18-36)29(41)42/h6-9,16,19,23H,5,10-15,17-18H2,1-4H3,(H,33,38)(H,41,42)/t23-/m0/s1
• InChIKey: WZLQKXOVLIOWKY-QHCPKHFHSA-N
• XLogP: 1.91
• TPSA: 175.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid (CID 68599504) is 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C(=O)N3CC(C(=O)O)C3)c3ccccc3n2)CC1.

What is the InChIKey of 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid?

The InChIKey is WZLQKXOVLIOWKY-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H39N5O9/c1-5-44-30(43)35-14-12-34(13-15-35)28(40)23(10-11-25(37)45-31(2,3)4)33-26(38)24-16-21(20-8-6-7-9-22(20)32-24)27(39)36-17-19(18-36)29(41)42/h6-9,16,19,23H,5,10-15,17-18H2,1-4H3,(H,33,38)(H,41,42)/t23-/m0/s1.

What are the key properties of 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid?

1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 625.68 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]quinoline-4-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 68599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).