acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate

C25H27N7O5 — CID 138510683

IUPACacetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(/C(=N/N)NN)cc2)cc1-n1c(C)ccc1C
InChIInChI=1S/C25H27N7O5/c1-15-4-5-16(2)32(15)22-12-20(10-11-21(22)25(35)37-14-36-17(3)33)24(34)31-28-13-18-6-8-19(9-7-18)23(29-26)30-27/h4-13H,14,26-27H2,1-3H3,(H,29,30)(H,31,34)/b28-13+
InChIKeyMPRGXTUJNXNQGI-XODNFHPESA-N
MW505.54 g/mol
LogP1.62
Rot. Bonds8

About acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate

acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 138510683) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID138510683
Molecular FormulaC25H27N7O5
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Nameacetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(/C(=N/N)NN)cc2)cc1-n1c(C)ccc1C
InChIInChI=1S/C25H27N7O5/c1-15-4-5-16(2)32(15)22-12-20(10-11-21(22)25(35)37-14-36-17(3)33)24(34)31-28-13-18-6-8-19(9-7-18)23(29-26)30-27/h4-13H,14,26-27H2,1-3H3,(H,29,30)(H,31,34)/b28-13+
InChIKeyMPRGXTUJNXNQGI-XODNFHPESA-N
XLogP1.62
TPSA175.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
CID 123593013
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
CID 136504143
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate
CID 123592517
4-[[(E)-(3,4-difluorophenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154515
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-pyridin-3-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154946
4-(2,5-dimethylpyrrol-1-yl)-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 4054579
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1H-imidazol-5-ylmethylideneamino]carbamoyl]benzoic acid
CID 136504140
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-1,8-naphthyridin-2-ylmethylideneamino]carbamoyl]benzoic acid
CID 90154524
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 5443006
[4-[[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5070011
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate (CID 138510683) is acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate is CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(/C(=N/N)NN)cc2)cc1-n1c(C)ccc1C.
What is the InChIKey of acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is MPRGXTUJNXNQGI-XODNFHPESA-N. The full InChI is InChI=1S/C25H27N7O5/c1-15-4-5-16(2)32(15)22-12-20(10-11-21(22)25(35)37-14-36-17(3)33)24(34)31-28-13-18-6-8-19(9-7-18)23(29-26)30-27/h4-13H,14,26-27H2,1-3H3,(H,29,30)(H,31,34)/b28-13+.
What are the key properties of acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate?
acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 505.54 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 138510683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).