2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine

C35H46Cl2N8O6S — CID 57390466

IUPAC2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN=C(N)N)CC5)CCOCC4)c3Cl)c2n1
InChIInChI=1S/C35H46Cl2N8O6S/c1-22-20-23(2)42-31-24(22)6-5-8-28(31)51-21-25-26(36)9-10-29(30(25)37)52(48,49)43-35(11-18-50-19-12-35)33(47)45-16-14-44(15-17-45)32(46)27(38)7-3-4-13-41-34(39)40/h5-6,8-10,20,27,43H,3-4,7,11-19,21,38H2,1-2H3,(H4,39,40,41)/t27-/m0/s1
InChIKeyKUTHJKKCCLLPIU-MHZLTWQESA-N
MW777.78 g/mol
LogP3.01
Rot. Bonds13

About 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine

2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine (PubChem CID 57390466) has the molecular formula C35H46Cl2N8O6S and a molecular weight of 777.78 g/mol. Its IUPAC name is 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine
PubChem CID57390466
Molecular FormulaC35H46Cl2N8O6S
Molecular Weight777.78 g/mol
Exact Mass776.26
IUPAC Name2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN=C(N)N)CC5)CCOCC4)c3Cl)c2n1
InChIInChI=1S/C35H46Cl2N8O6S/c1-22-20-23(2)42-31-24(22)6-5-8-28(31)51-21-25-26(36)9-10-29(30(25)37)52(48,49)43-35(11-18-50-19-12-35)33(47)45-16-14-44(15-17-45)32(46)27(38)7-3-4-13-41-34(39)40/h5-6,8-10,20,27,43H,3-4,7,11-19,21,38H2,1-2H3,(H4,39,40,41)/t27-/m0/s1
InChIKeyKUTHJKKCCLLPIU-MHZLTWQESA-N
XLogP3.01
TPSA208.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.78
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine?
The IUPAC name of 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine (CID 57390466) is 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine.
What is the SMILES notation for 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine?
The canonical SMILES for 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine is Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN=C(N)N)CC5)CCOCC4)c3Cl)c2n1.
What is the InChIKey of 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine?
The InChIKey is KUTHJKKCCLLPIU-MHZLTWQESA-N. The full InChI is InChI=1S/C35H46Cl2N8O6S/c1-22-20-23(2)42-31-24(22)6-5-8-28(31)51-21-25-26(36)9-10-29(30(25)37)52(48,49)43-35(11-18-50-19-12-35)33(47)45-16-14-44(15-17-45)32(46)27(38)7-3-4-13-41-34(39)40/h5-6,8-10,20,27,43H,3-4,7,11-19,21,38H2,1-2H3,(H4,39,40,41)/t27-/m0/s1.
What are the key properties of 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine?
2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine has a molecular weight of 777.78 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-amino-6-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-6-oxohexyl]guanidine is sourced from PubChem (CID 57390466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).