[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate

C33H30N6O6 — CID 59542877

IUPAC[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate
SMILESN/C(=N\OC(=O)c1ccccc1)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N/OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H30N6O6/c34-30(38-44-32(42)24-8-3-1-4-9-24)22-14-18-26(19-15-22)36-28(40)12-7-13-29(41)37-27-20-16-23(17-21-27)31(35)39-45-33(43)25-10-5-2-6-11-25/h1-6,8-11,14-21H,7,12-13H2,(H2,34,38)(H2,35,39)(H,36,40)(H,37,41)
InChIKeyBMDGJOVQNMMZTE-UHFFFAOYSA-N
MW606.64 g/mol
LogP4.39
Rot. Bonds12

About [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate

[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate (PubChem CID 59542877) has the molecular formula C33H30N6O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate
PubChem CID59542877
Molecular FormulaC33H30N6O6
Molecular Weight606.64 g/mol
Exact Mass606.22
IUPAC Name[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate
SMILESN/C(=N\OC(=O)c1ccccc1)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N/OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H30N6O6/c34-30(38-44-32(42)24-8-3-1-4-9-24)22-14-18-26(19-15-22)36-28(40)12-7-13-29(41)37-27-20-16-23(17-21-27)31(35)39-45-33(43)25-10-5-2-6-11-25/h1-6,8-11,14-21H,7,12-13H2,(H2,34,38)(H2,35,39)(H,36,40)(H,37,41)
InChIKeyBMDGJOVQNMMZTE-UHFFFAOYSA-N
XLogP4.39
TPSA187.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate with MolForge

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Related Compounds

[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 46945588
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
4-(4-benzamidobutanoylamino)benzamide
CID 29374160
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
N-(4-carbamothioylphenyl)-4-phenylbutanamide
CID 28939713
2-[(Z)-[amino(phenyl)methylidene]amino]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
CID 18228701
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate?
The IUPAC name of [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate (CID 59542877) is [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate?
The canonical SMILES for [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate is N/C(=N\OC(=O)c1ccccc1)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N/OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate?
The InChIKey is BMDGJOVQNMMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O6/c34-30(38-44-32(42)24-8-3-1-4-9-24)22-14-18-26(19-15-22)36-28(40)12-7-13-29(41)37-27-20-16-23(17-21-27)31(35)39-45-33(43)25-10-5-2-6-11-25/h1-6,8-11,14-21H,7,12-13H2,(H2,34,38)(H2,35,39)(H,36,40)(H,37,41).
What are the key properties of [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate?
[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate has a molecular weight of 606.64 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate is sourced from PubChem (CID 59542877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).