ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate

C27H30N4O5 — CID 22626459

IUPACethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2oc(C(=O)NCC(C)(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C27H30N4O5/c1-5-35-26(34)20-14-21(25(33)30-15-27(2,3)4)36-22(20)18-8-6-7-9-19(18)24(32)31-17-12-10-16(11-13-17)23(28)29/h6-14H,5,15H2,1-4H3,(H3,28,29)(H,30,33)(H,31,32)
InChIKeySNPWYLJRNPZBHZ-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.44
Rot. Bonds8

About ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate

ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate (PubChem CID 22626459) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
PubChem CID22626459
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nameethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2oc(C(=O)NCC(C)(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C27H30N4O5/c1-5-35-26(34)20-14-21(25(33)30-15-27(2,3)4)36-22(20)18-8-6-7-9-19(18)24(32)31-17-12-10-16(11-13-17)23(28)29/h6-14H,5,15H2,1-4H3,(H3,28,29)(H,30,33)(H,31,32)
InChIKeySNPWYLJRNPZBHZ-UHFFFAOYSA-N
XLogP4.44
TPSA147.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.44
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'}

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Related Compounds

ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-benzyl-6-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-3-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626513
benzyl 2-[4-[(4-carbamimidoylphenyl)carbamoyl]-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626574
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate (CID 22626459) is ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate is [H]/N=C(\N)c1ccc(NC(=O)c2ccccc2-c2oc(C(=O)NCC(C)(C)C)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate?
The InChIKey is SNPWYLJRNPZBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-5-35-26(34)20-14-21(25(33)30-15-27(2,3)4)36-22(20)18-8-6-7-9-19(18)24(32)31-17-12-10-16(11-13-17)23(28)29/h6-14H,5,15H2,1-4H3,(H3,28,29)(H,30,33)(H,31,32).
What are the key properties of ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate?
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylate is sourced from PubChem (CID 22626459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).