(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid

C30H36F3N5O9 — CID 68602037

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (PubChem CID 68602037) has the molecular formula C30H36F3N5O9 and a molecular weight of 667.64 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
• PubChem CID: 68602037
• Molecular Formula: C30H36F3N5O9
• Molecular Weight: 667.64 g/mol
• Exact Mass: 667.25
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3COC(F)(F)F)c3ccccc3n2)CC1
• InChI: InChI=1S/C30H36F3N5O9/c1-2-45-29(44)37-14-12-36(13-15-37)28(43)22(9-10-26(40)41)35-27(42)23-16-24(20-7-3-4-8-21(20)34-23)46-18-25(39)38-11-5-6-19(38)17-47-30(31,32)33/h3-4,7-8,16,19,22H,2,5-6,9-15,17-18H2,1H3,(H,35,42)(H,40,41)/t19?,22-/m0/s1
• InChIKey: BIFMSTZRZNRKRS-BPARTEKVSA-N
• XLogP: 2.40
• TPSA: 167.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (CID 68602037) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3COC(F)(F)F)c3ccccc3n2)CC1.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

The InChIKey is BIFMSTZRZNRKRS-BPARTEKVSA-N. The full InChI is InChI=1S/C30H36F3N5O9/c1-2-45-29(44)37-14-12-36(13-15-37)28(43)22(9-10-26(40)41)35-27(42)23-16-24(20-7-3-4-8-21(20)34-23)46-18-25(39)38-11-5-6-19(38)17-47-30(31,32)33/h3-4,7-8,16,19,22H,2,5-6,9-15,17-18H2,1H3,(H,35,42)(H,40,41)/t19?,22-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid has a molecular weight of 667.64 g/mol, XLogP of 2.40, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 68602037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).