2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C31H31F6N5O11S — CID 10101840

IUPAC2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCNC(=O)c2cc(Oc3cccc(NS(=O)(=O)C(F)(F)F)c3)c3ccccc3n2)C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30F3N5O9S.C2HF3O2/c1-2-45-28(42)37-14-12-36(13-15-37)26(39)21(27(40)41)10-11-33-25(38)23-17-24(20-8-3-4-9-22(20)34-23)46-19-7-5-6-18(16-19)35-47(43,44)29(30,31)32;3-2(4,5)1(6)7/h3-9,16-17,21,35H,2,10-15H2,1H3,(H,33,38)(H,40,41);(H,6,7)
InChIKeyQRGVMEQLDIOSBQ-UHFFFAOYSA-N
MW795.67 g/mol
LogP4.04
Rot. Bonds11

About 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid

2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10101840) has the molecular formula C31H31F6N5O11S and a molecular weight of 795.67 g/mol. Its IUPAC name is 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10101840
Molecular FormulaC31H31F6N5O11S
Molecular Weight795.67 g/mol
Exact Mass795.16
IUPAC Name2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCNC(=O)c2cc(Oc3cccc(NS(=O)(=O)C(F)(F)F)c3)c3ccccc3n2)C(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30F3N5O9S.C2HF3O2/c1-2-45-28(42)37-14-12-36(13-15-37)26(39)21(27(40)41)10-11-33-25(38)23-17-24(20-8-3-4-9-22(20)34-23)46-19-7-5-6-18(16-19)35-47(43,44)29(30,31)32;3-2(4,5)1(6)7/h3-9,16-17,21,35H,2,10-15H2,1H3,(H,33,38)(H,40,41);(H,6,7)
InChIKeyQRGVMEQLDIOSBQ-UHFFFAOYSA-N
XLogP4.04
TPSA221.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.67
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid
CID 22017404
2-[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxy-2-methylpropanoic acid
CID 22185107
ethyl 4-[3-hydroxy-2-[(4-methoxyquinoline-2-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 22184871
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
3-[[2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]carbamoyl]quinolin-4-yl]oxymethyl]benzoic acid
CID 10414325
4-[[4-(carboxymethylcarbamoyl)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184784
2-(4-benzoylpiperazine-1-carbonyl)-4-[[4-[carboxy(phenyl)methoxy]-6-fluoro-8-methylquinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 10327841
ethyl 4-[2-[[4-(1-cyanoethoxy)quinoline-2-carbonyl]amino]-5-methoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 22185066
ethyl 4-[2-[(4-methoxyquinoline-2-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 22185037
ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
CID 22184807
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(4-methoxycarbonylquinoline-2-carbonyl)amino]-5-oxopentanoic acid
CID 22184822
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 25176002

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 10101840) is 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCN(C(=O)C(CCNC(=O)c2cc(Oc3cccc(NS(=O)(=O)C(F)(F)F)c3)c3ccccc3n2)C(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QRGVMEQLDIOSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O9S.C2HF3O2/c1-2-45-28(42)37-14-12-36(13-15-37)26(39)21(27(40)41)10-11-33-25(38)23-17-24(20-8-3-4-9-22(20)34-23)46-19-7-5-6-18(16-19)35-47(43,44)29(30,31)32;3-2(4,5)1(6)7/h3-9,16-17,21,35H,2,10-15H2,1H3,(H,33,38)(H,40,41);(H,6,7).
What are the key properties of 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 795.67 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonylpiperazine-1-carbonyl)-4-[[4-[3-(trifluoromethylsulfonylamino)phenoxy]quinoline-2-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10101840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).