benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate

C24H23N3O3 — CID 59110673

IUPACbenzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H23N3O3/c25-22(26)19-11-13-20(14-12-19)27-23(28)21(15-17-7-3-1-4-8-17)24(29)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H3,25,26)(H,27,28)
InChIKeyLFPBFDXOTPOKFS-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.51
Rot. Bonds8

About benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate

benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate (PubChem CID 59110673) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namebenzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
PubChem CID59110673
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namebenzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H23N3O3/c25-22(26)19-11-13-20(14-12-19)27-23(28)21(15-17-7-3-1-4-8-17)24(29)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H3,25,26)(H,27,28)
InChIKeyLFPBFDXOTPOKFS-UHFFFAOYSA-N
XLogP3.51
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
N-[1-(4-carbamimidoylanilino)-1-oxo-3-phenylpropan-2-yl]-N-(cyclohexylmethyl)benzamide
CID 73296797
N-(4-carbamimidoylphenyl)-N'-[1-(4-chlorophenyl)propan-2-yl]-2-(2-phenylethyl)propanediamide;formic acid
CID 158158148
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
CID 59110641
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171

Frequently Asked Questions

What is the IUPAC name of benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate?
The IUPAC name of benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate (CID 59110673) is benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate.
What is the SMILES notation for benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate?
The canonical SMILES for benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate is [H]/N=C(\N)c1ccc(NC(=O)C(Cc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate?
The InChIKey is LFPBFDXOTPOKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c25-22(26)19-11-13-20(14-12-19)27-23(28)21(15-17-7-3-1-4-8-17)24(29)30-16-18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H3,25,26)(H,27,28).
What are the key properties of benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate?
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate has a molecular weight of 401.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate is sourced from PubChem (CID 59110673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).