ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

C28H30N4O5 — CID 18685488

IUPACethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccccc1C(=O)Nc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C28H30N4O5/c1-4-37-28(35)24-15-19(26(33)30-16-17(2)3)11-14-22(24)21-7-5-6-8-23(21)27(34)31-20-12-9-18(10-13-20)25(29)32-36/h5-15,17,36H,4,16H2,1-3H3,(H2,29,32)(H,30,33)(H,31,34)
InChIKeyDAYDKTHSQFATIP-UHFFFAOYSA-N
MW502.57 g/mol
LogP4.26
Rot. Bonds9

About ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 18685488) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID18685488
Molecular FormulaC28H30N4O5
Molecular Weight502.57 g/mol
Exact Mass502.22
IUPAC Nameethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccccc1C(=O)Nc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C28H30N4O5/c1-4-37-28(35)24-15-19(26(33)30-16-17(2)3)11-14-22(24)21-7-5-6-8-23(21)27(34)31-20-12-9-18(10-13-20)25(29)32-36/h5-15,17,36H,4,16H2,1-3H3,(H2,29,32)(H,30,33)(H,31,34)
InChIKeyDAYDKTHSQFATIP-UHFFFAOYSA-N
XLogP4.26
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879907
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
ethyl 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
CID 22626081
ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879879
2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
CID 59879871
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
methyl 2-[4-[4-(aminomethyl)thiophen-3-yl]-2-[[4-(N'-methylcarbamimidoyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 142138526
ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
CID 18685497
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 18685488) is ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is CCOC(=O)c1cc(C(=O)NCC(C)C)ccc1-c1ccccc1C(=O)Nc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is DAYDKTHSQFATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-4-37-28(35)24-15-19(26(33)30-16-17(2)3)11-14-22(24)21-7-5-6-8-23(21)27(34)31-20-12-9-18(10-13-20)25(29)32-36/h5-15,17,36H,4,16H2,1-3H3,(H2,29,32)(H,30,33)(H,31,34).
What are the key properties of ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 502.57 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 18685488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).