methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate

C23H26N6O5 — CID 89260109

IUPACmethyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCOc2cc(/C(N)=N/[H])ccc2/C=C(/NC(C)=O)C(=O)OC)cc1
InChIInChI=1S/C23H26N6O5/c1-13(30)29-18(23(32)33-2)11-16-7-8-17(21(26)27)12-19(16)34-10-9-28-22(31)15-5-3-14(4-6-15)20(24)25/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H3,26,27)(H,28,31)(H,29,30)/b18-11+
InChIKeyBYGVFQVSEXIOIV-WOJGMQOQSA-N
MW466.50 g/mol
LogP0.71
Rot. Bonds10

About methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate

methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate (PubChem CID 89260109) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate
PubChem CID89260109
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Namemethyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCOc2cc(/C(N)=N/[H])ccc2/C=C(/NC(C)=O)C(=O)OC)cc1
InChIInChI=1S/C23H26N6O5/c1-13(30)29-18(23(32)33-2)11-16-7-8-17(21(26)27)12-19(16)34-10-9-28-22(31)15-5-3-14(4-6-15)20(24)25/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H3,26,27)(H,28,31)(H,29,30)/b18-11+
InChIKeyBYGVFQVSEXIOIV-WOJGMQOQSA-N
XLogP0.71
TPSA193.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[4-carbamimidoyl-2-[2-(methylamino)propoxy]phenyl]-3-oxobut-1-en-2-yl]acetamide
CID 59072833
1-[2-[(Z)-2-acetamido-3-oxobut-1-enyl]-5-carbamimidoylphenoxy]propan-2-yl-methylazanide;tungsten
CID 59072832
4-carbamimidoyl-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 20641922
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
N-[2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]ethyl]-4-ethanimidoylbenzamide
CID 142215662
(3R)-4-[2-[(E)-2-acetamido-2-carboxyethenyl]-5-carbamimidoylphenoxy]-3-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]butanoic acid
CID 59749371
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
N-[2-(3-carbamimidoylphenoxy)ethyl]-3-(4-carbamimidoylphenyl)prop-2-enamide
CID 73411479
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 22125539
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344
methyl (E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 1376034

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate (CID 89260109) is methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate is [H]/N=C(\N)c1ccc(C(=O)NCCOc2cc(/C(N)=N/[H])ccc2/C=C(/NC(C)=O)C(=O)OC)cc1.
What is the InChIKey of methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate?
The InChIKey is BYGVFQVSEXIOIV-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-13(30)29-18(23(32)33-2)11-16-7-8-17(21(26)27)12-19(16)34-10-9-28-22(31)15-5-3-14(4-6-15)20(24)25/h3-8,11-12H,9-10H2,1-2H3,(H3,24,25)(H3,26,27)(H,28,31)(H,29,30)/b18-11+.
What are the key properties of methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate?
methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate has a molecular weight of 466.50 g/mol, XLogP of 0.71, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-[4-carbamimidoyl-2-[2-[(4-carbamimidoylbenzoyl)amino]ethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 89260109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).