2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)

C39H47Cl2F9N6O11S — CID 10056939

IUPAC2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC[C@@](C)(NS(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C)cc(C)nc23)c1Cl)C(=O)N1CCN(C(=O)C[C@@H](N)CCCN)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44Cl2N6O5S.3C2HF3O2/c1-5-33(4,32(43)41-16-14-40(15-17-41)29(42)19-23(37)8-7-13-36)39-47(44,45)28-12-11-26(34)25(30(28)35)20-46-27-10-6-9-24-21(2)18-22(3)38-31(24)27;3*3-2(4,5)1(6)7/h6,9-12,18,23,39H,5,7-8,13-17,19-20,36-37H2,1-4H3;3*(H,6,7)/t23-,33+;;;/m0.../s1
InChIKeyGWGQBGROXIJZNT-ZXKLZKSESA-N
MW1049.79 g/mol
LogP6.21
Rot. Bonds13

About 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)

2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10056939) has the molecular formula C39H47Cl2F9N6O11S and a molecular weight of 1049.79 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID10056939
Molecular FormulaC39H47Cl2F9N6O11S
Molecular Weight1049.79 g/mol
Exact Mass1048.23
IUPAC Name2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC[C@@](C)(NS(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C)cc(C)nc23)c1Cl)C(=O)N1CCN(C(=O)C[C@@H](N)CCCN)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C33H44Cl2N6O5S.3C2HF3O2/c1-5-33(4,32(43)41-16-14-40(15-17-41)29(42)19-23(37)8-7-13-36)39-47(44,45)28-12-11-26(34)25(30(28)35)20-46-27-10-6-9-24-21(2)18-22(3)38-31(24)27;3*3-2(4,5)1(6)7/h6,9-12,18,23,39H,5,7-8,13-17,19-20,36-37H2,1-4H3;3*(H,6,7)/t23-,33+;;;/m0.../s1
InChIKeyGWGQBGROXIJZNT-ZXKLZKSESA-N
XLogP6.21
TPSA272.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.79
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) (CID 10056939) is 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) is CC[C@@](C)(NS(=O)(=O)c1ccc(Cl)c(COc2cccc3c(C)cc(C)nc23)c1Cl)C(=O)N1CCN(C(=O)C[C@@H](N)CCCN)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GWGQBGROXIJZNT-ZXKLZKSESA-N. The full InChI is InChI=1S/C33H44Cl2N6O5S.3C2HF3O2/c1-5-33(4,32(43)41-16-14-40(15-17-41)29(42)19-23(37)8-7-13-36)39-47(44,45)28-12-11-26(34)25(30(28)35)20-46-27-10-6-9-24-21(2)18-22(3)38-31(24)27;3*3-2(4,5)1(6)7/h6,9-12,18,23,39H,5,7-8,13-17,19-20,36-37H2,1-4H3;3*(H,6,7)/t23-,33+;;;/m0.../s1.
What are the key properties of 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid)?
2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1049.79 g/mol, XLogP of 6.21, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2R)-1-[4-[(3S)-3,6-diaminohexanoyl]piperazin-1-yl]-2-methyl-1-oxobutan-2-yl]-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10056939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).