2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

C26H32N6O6S — CID 74423483

IUPAC2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H32N6O6S/c1-17(27)31-12-9-21(10-13-31)38-23-8-7-20(15-22(23)26(30)35)32(39(36,37)16-24(33)34)11-3-5-18-4-2-6-19(14-18)25(28)29/h2-8,14-15,21,27H,9-13,16H2,1H3,(H3,28,29)(H2,30,35)(H,33,34)/b5-3?,27-17+
InChIKeyYVWZTIKWBPYMJI-GPXPQTAXSA-N
MW556.65 g/mol
LogP1.84
Rot. Bonds11

About 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid

2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (PubChem CID 74423483) has the molecular formula C26H32N6O6S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
PubChem CID74423483
Molecular FormulaC26H32N6O6S
Molecular Weight556.65 g/mol
Exact Mass556.21
IUPAC Name2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C26H32N6O6S/c1-17(27)31-12-9-21(10-13-31)38-23-8-7-20(15-22(23)26(30)35)32(39(36,37)16-24(33)34)11-3-5-18-4-2-6-19(14-18)25(28)29/h2-8,14-15,21,27H,9-13,16H2,1H3,(H3,28,29)(H2,30,35)(H,33,34)/b5-3?,27-17+
InChIKeyYVWZTIKWBPYMJI-GPXPQTAXSA-N
XLogP1.84
TPSA203.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The IUPAC name of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid (CID 74423483) is 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid.
What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is [H]/N=C(\N)c1cccc(C=CCN(c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(N)=O)c2)S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
The InChIKey is YVWZTIKWBPYMJI-GPXPQTAXSA-N. The full InChI is InChI=1S/C26H32N6O6S/c1-17(27)31-12-9-21(10-13-31)38-23-8-7-20(15-22(23)26(30)35)32(39(36,37)16-24(33)34)11-3-5-18-4-2-6-19(14-18)25(28)29/h2-8,14-15,21,27H,9-13,16H2,1H3,(H3,28,29)(H2,30,35)(H,33,34)/b5-3?,27-17+.
What are the key properties of 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid?
2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid has a molecular weight of 556.65 g/mol, XLogP of 1.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid is sourced from PubChem (CID 74423483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).