methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate

C30H44N6O7S — CID 18293455

IUPACmethyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate
SMILESCCCC/C(=N/C(=NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O)/N=C(/CCCC)OC)OC
InChIInChI=1S/C30H44N6O7S/c1-7-9-14-27(41-5)32-30(33-28(42-6)15-10-8-2)34-43-19-18-31-26(37)21-36-23(4)16-17-25(29(36)38)35-44(39,40)24-13-11-12-22(3)20-24/h11-13,16-17,20,35H,7-10,14-15,18-19,21H2,1-6H3,(H,31,37)/b32-27-,33-28-
InChIKeyAAZGSBLANULWJD-KLYVQKLMSA-N
MW632.78 g/mol
LogP4.14
Rot. Bonds15

About methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate

methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate (PubChem CID 18293455) has the molecular formula C30H44N6O7S and a molecular weight of 632.78 g/mol. Its IUPAC name is methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate.

Molecular Properties

Compound Namemethyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate
PubChem CID18293455
Molecular FormulaC30H44N6O7S
Molecular Weight632.78 g/mol
Exact Mass632.30
IUPAC Namemethyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate
SMILESCCCC/C(=N/C(=NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O)/N=C(/CCCC)OC)OC
InChIInChI=1S/C30H44N6O7S/c1-7-9-14-27(41-5)32-30(33-28(42-6)15-10-8-2)34-43-19-18-31-26(37)21-36-23(4)16-17-25(29(36)38)35-44(39,40)24-13-11-12-22(3)20-24/h11-13,16-17,20,35H,7-10,14-15,18-19,21H2,1-6H3,(H,31,37)/b32-27-,33-28-
InChIKeyAAZGSBLANULWJD-KLYVQKLMSA-N
XLogP4.14
TPSA162.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 54.14
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate with MolForge

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Related Compounds

N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 15887336
methyl N-[N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]carbamate
CID 135966598
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(4-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22178641
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3-isocyanophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 22949230
N-[2-[carbamimidoyl(ethyl)amino]oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 22949227
2-[3-[(3-bromophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetic acid
CID 87781600
2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetic acid
CID 12072027
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide
CID 15458228
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(3,4-dimethoxyphenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87901645
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[(4-iodophenyl)sulfonylamino]-6-methyl-2-oxo-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87781778
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[(2,4,6-trimethylphenyl)sulfonylamino]-1-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
CID 87888105
CID 158639746
CID 158639746

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate?
The IUPAC name of methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate (CID 18293455) is methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate.
What is the SMILES notation for methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate?
The canonical SMILES for methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate is CCCC/C(=N/C(=NOCCNC(=O)Cn1c(C)ccc(NS(=O)(=O)c2cccc(C)c2)c1=O)/N=C(/CCCC)OC)OC.
What is the InChIKey of methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate?
The InChIKey is AAZGSBLANULWJD-KLYVQKLMSA-N. The full InChI is InChI=1S/C30H44N6O7S/c1-7-9-14-27(41-5)32-30(33-28(42-6)15-10-8-2)34-43-19-18-31-26(37)21-36-23(4)16-17-25(29(36)38)35-44(39,40)24-13-11-12-22(3)20-24/h11-13,16-17,20,35H,7-10,14-15,18-19,21H2,1-6H3,(H,31,37)/b32-27-,33-28-.
What are the key properties of methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate?
methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate has a molecular weight of 632.78 g/mol, XLogP of 4.14, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[(NZ)-N-(1-methoxypentylidene)-N'-[2-[[2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetyl]amino]ethoxy]carbamimidoyl]pentanimidate is sourced from PubChem (CID 18293455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).