3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C31H36F3N7O8S — CID 69131234

IUPAC3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(=O)c3ccc(CNc4nccn4OC(=O)C(F)(F)F)cc3N2CCCN)C(=O)O)c(C)c1
InChIInChI=1S/C31H36F3N7O8S/c1-17-11-18(2)26(19(3)12-17)50(47,48)39-22(28(44)45)16-37-27(43)24-14-25(42)21-6-5-20(13-23(21)40(24)9-4-7-35)15-38-30-36-8-10-41(30)49-29(46)31(32,33)34/h5-6,8,10-13,22,24,39H,4,7,9,14-16,35H2,1-3H3,(H,36,38)(H,37,43)(H,44,45)
InChIKeyGUCUUBGCFVACMD-UHFFFAOYSA-N
MW723.73 g/mol
LogP1.60
Rot. Bonds14

About 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 69131234) has the molecular formula C31H36F3N7O8S and a molecular weight of 723.73 g/mol. Its IUPAC name is 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID69131234
Molecular FormulaC31H36F3N7O8S
Molecular Weight723.73 g/mol
Exact Mass723.23
IUPAC Name3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(=O)c3ccc(CNc4nccn4OC(=O)C(F)(F)F)cc3N2CCCN)C(=O)O)c(C)c1
InChIInChI=1S/C31H36F3N7O8S/c1-17-11-18(2)26(19(3)12-17)50(47,48)39-22(28(44)45)16-37-27(43)24-14-25(42)21-6-5-20(13-23(21)40(24)9-4-7-35)15-38-30-36-8-10-41(30)49-29(46)31(32,33)34/h5-6,8,10-13,22,24,39H,4,7,9,14-16,35H2,1-3H3,(H,36,38)(H,37,43)(H,44,45)
InChIKeyGUCUUBGCFVACMD-UHFFFAOYSA-N
XLogP1.60
TPSA215.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.73
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 69131234) is 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(=O)c3ccc(CNc4nccn4OC(=O)C(F)(F)F)cc3N2CCCN)C(=O)O)c(C)c1.
What is the InChIKey of 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GUCUUBGCFVACMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O8S/c1-17-11-18(2)26(19(3)12-17)50(47,48)39-22(28(44)45)16-37-27(43)24-14-25(42)21-6-5-20(13-23(21)40(24)9-4-7-35)15-38-30-36-8-10-41(30)49-29(46)31(32,33)34/h5-6,8,10-13,22,24,39H,4,7,9,14-16,35H2,1-3H3,(H,36,38)(H,37,43)(H,44,45).
What are the key properties of 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 723.73 g/mol, XLogP of 1.60, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-aminopropyl)-4-oxo-7-[[[1-(2,2,2-trifluoroacetyl)oxyimidazol-2-yl]amino]methyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 69131234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).