methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate

C25H34N8O6 — CID 54755367

IUPACmethyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(C)=O)c(OCCCN=C(N)N)c2)c(OCCCN=C(N)N)c1
InChIInChI=1S/C25H34N8O6/c1-15(34)32-18-7-5-16(13-20(18)38-11-3-9-30-24(26)27)22(35)33-19-8-6-17(23(36)37-2)14-21(19)39-12-4-10-31-25(28)29/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,32,34)(H,33,35)(H4,26,27,30)(H4,28,29,31)
InChIKeyKMCPDSUAUQXVAG-UHFFFAOYSA-N
MW542.60 g/mol
LogP0.77
Rot. Bonds14

About methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate

methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate (PubChem CID 54755367) has the molecular formula C25H34N8O6 and a molecular weight of 542.60 g/mol. Its IUPAC name is methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate
PubChem CID54755367
Molecular FormulaC25H34N8O6
Molecular Weight542.60 g/mol
Exact Mass542.26
IUPAC Namemethyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(NC(C)=O)c(OCCCN=C(N)N)c2)c(OCCCN=C(N)N)c1
InChIInChI=1S/C25H34N8O6/c1-15(34)32-18-7-5-16(13-20(18)38-11-3-9-30-24(26)27)22(35)33-19-8-6-17(23(36)37-2)14-21(19)39-12-4-10-31-25(28)29/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,32,34)(H,33,35)(H4,26,27,30)(H4,28,29,31)
InChIKeyKMCPDSUAUQXVAG-UHFFFAOYSA-N
XLogP0.77
TPSA231.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 50.77
H-Bond Donors ≤ 56
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'}

Analyze methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate
CID 71201805
methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
methyl 4-[(2-aminoacetyl)amino]-3-(2-amino-2-oxoethoxy)benzoate
CID 82350119
methyl 4-[(2-aminoacetyl)amino]-3-propoxybenzoate
CID 82350124
methyl 4-[[4-[[4-amino-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoyl]amino]-3-(2-ethylbutoxy)benzoate
CID 71747400
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 4-[(2-ethoxy-4-fluorophenyl)carbamoyl]benzoate
CID 87006117
methyl 4-[[4-[[4-[[4-[[9-[[4-[[4-[[4-[[4-methoxycarbonyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)phenyl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71746330
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
methyl 4-(2,1,3-benzothiadiazole-5-carbonylamino)-3-methoxybenzoate
CID 122150755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate?
The IUPAC name of methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate (CID 54755367) is methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate.
What is the SMILES notation for methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate?
The canonical SMILES for methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(C)=O)c(OCCCN=C(N)N)c2)c(OCCCN=C(N)N)c1.
What is the InChIKey of methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate?
The InChIKey is KMCPDSUAUQXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O6/c1-15(34)32-18-7-5-16(13-20(18)38-11-3-9-30-24(26)27)22(35)33-19-8-6-17(23(36)37-2)14-21(19)39-12-4-10-31-25(28)29/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,32,34)(H,33,35)(H4,26,27,30)(H4,28,29,31).
What are the key properties of methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate?
methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate has a molecular weight of 542.60 g/mol, XLogP of 0.77, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-acetamido-3-[3-(diaminomethylideneamino)propoxy]benzoyl]amino]-3-[3-(diaminomethylideneamino)propoxy]benzoate is sourced from PubChem (CID 54755367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).