2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)

C41H49Cl2F9N8O11S — CID 10418700

IUPAC2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN=C(N)N)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H46Cl2N8O5S.3C2HF3O2/c1-22-19-23(2)42-32-25(22)8-5-9-28(32)50-21-26-27(36)10-11-29(31(26)37)51(48,49)43-35(12-3-4-13-35)33(47)45-17-15-44(16-18-45)30(46)20-24(38)7-6-14-41-34(39)40;3*3-2(4,5)1(6)7/h5,8-11,19,24,43H,3-4,6-7,12-18,20-21,38H2,1-2H3,(H4,39,40,41);3*(H,6,7)/t24-;;;/m0.../s1
InChIKeyRXKMINSWUGRUEV-VRMKZKMYSA-N
MW1103.84 g/mol
LogP5.67
Rot. Bonds13

About 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)

2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 10418700) has the molecular formula C41H49Cl2F9N8O11S and a molecular weight of 1103.84 g/mol. Its IUPAC name is 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID10418700
Molecular FormulaC41H49Cl2F9N8O11S
Molecular Weight1103.84 g/mol
Exact Mass1102.25
IUPAC Name2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN=C(N)N)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C35H46Cl2N8O5S.3C2HF3O2/c1-22-19-23(2)42-32-25(22)8-5-9-28(32)50-21-26-27(36)10-11-29(31(26)37)51(48,49)43-35(12-3-4-13-35)33(47)45-17-15-44(16-18-45)30(46)20-24(38)7-6-14-41-34(39)40;3*3-2(4,5)1(6)7/h5,8-11,19,24,43H,3-4,6-7,12-18,20-21,38H2,1-2H3,(H4,39,40,41);3*(H,6,7)/t24-;;;/m0.../s1
InChIKeyRXKMINSWUGRUEV-VRMKZKMYSA-N
XLogP5.67
TPSA311.23 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.84
LogP ≤ 55.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) (CID 10418700) is 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN=C(N)N)CC5)CCCC4)c3Cl)c2n1.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-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RXKMINSWUGRUEV-VRMKZKMYSA-N. The full InChI is InChI=1S/C35H46Cl2N8O5S.3C2HF3O2/c1-22-19-23(2)42-32-25(22)8-5-9-28(32)50-21-26-27(36)10-11-29(31(26)37)51(48,49)43-35(12-3-4-13-35)33(47)45-17-15-44(16-18-45)30(46)20-24(38)7-6-14-41-34(39)40;3*3-2(4,5)1(6)7/h5,8-11,19,24,43H,3-4,6-7,12-18,20-21,38H2,1-2H3,(H4,39,40,41);3*(H,6,7)/t24-;;;/m0.../s1.
What are the key properties of 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid)?
2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1103.84 g/mol, XLogP of 5.67, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxohexyl]guanidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10418700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).