2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine

C33H44Cl2N10O5S — CID 68968599

IUPAC2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C(CCCCN=C(N)N)N=C(N)N)CC4)c3Cl)c2n1
InChIInChI=1S/C33H44Cl2N10O5S/c1-20-10-11-21-7-6-9-25(28(21)41-20)50-19-22-23(34)12-13-26(27(22)35)51(48,49)43-33(2,3)30(47)45-17-15-44(16-18-45)29(46)24(42-32(38)39)8-4-5-14-40-31(36)37/h6-7,9-13,24,43H,4-5,8,14-19H2,1-3H3,(H4,36,37,40)(H4,38,39,42)
InChIKeyQJYVMQHTPYTVMZ-UHFFFAOYSA-N
MW763.75 g/mol
LogP2.24
Rot. Bonds14

About 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine

2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine (PubChem CID 68968599) has the molecular formula C33H44Cl2N10O5S and a molecular weight of 763.75 g/mol. Its IUPAC name is 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine
PubChem CID68968599
Molecular FormulaC33H44Cl2N10O5S
Molecular Weight763.75 g/mol
Exact Mass762.26
IUPAC Name2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C(CCCCN=C(N)N)N=C(N)N)CC4)c3Cl)c2n1
InChIInChI=1S/C33H44Cl2N10O5S/c1-20-10-11-21-7-6-9-25(28(21)41-20)50-19-22-23(34)12-13-26(27(22)35)51(48,49)43-33(2,3)30(47)45-17-15-44(16-18-45)29(46)24(42-32(38)39)8-4-5-14-40-31(36)37/h6-7,9-13,24,43H,4-5,8,14-19H2,1-3H3,(H4,36,37,40)(H4,38,39,42)
InChIKeyQJYVMQHTPYTVMZ-UHFFFAOYSA-N
XLogP2.24
TPSA237.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500763.75
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine?
The IUPAC name of 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine (CID 68968599) is 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine.
What is the SMILES notation for 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine?
The canonical SMILES for 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine is Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C(CCCCN=C(N)N)N=C(N)N)CC4)c3Cl)c2n1.
What is the InChIKey of 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine?
The InChIKey is QJYVMQHTPYTVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl2N10O5S/c1-20-10-11-21-7-6-9-25(28(21)41-20)50-19-22-23(34)12-13-26(27(22)35)51(48,49)43-33(2,3)30(47)45-17-15-44(16-18-45)29(46)24(42-32(38)39)8-4-5-14-40-31(36)37/h6-7,9-13,24,43H,4-5,8,14-19H2,1-3H3,(H4,36,37,40)(H4,38,39,42).
What are the key properties of 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine?
2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine has a molecular weight of 763.75 g/mol, XLogP of 2.24, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diaminomethylideneamino)-1-[4-[2-[[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]-2-methylpropanoyl]piperazin-1-yl]-1-oxohexan-2-yl]guanidine is sourced from PubChem (CID 68968599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).