2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid

C27H33N5O4S — CID 142176450

About 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid (PubChem CID 142176450) has the molecular formula C27H33N5O4S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid
• PubChem CID: 142176450
• Molecular Formula: C27H33N5O4S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.23
• IUPAC Name: 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)cc2)S(=O)CC(=O)O)c1
• InChI: InChI=1S/C27H33N5O4S/c28-27(29)21-6-1-4-20(18-21)5-3-15-32(37(35)19-26(33)34)22-8-10-23(11-9-22)36-24-12-16-31(17-13-24)25-7-2-14-30-25/h1,3-6,8-11,18,24H,2,7,12-17,19H2,(H3,28,29)(H,33,34)/b5-3+
• InChIKey: MVXNZPZADYAPMS-HWKANZROSA-N
• XLogP: 3.27
• TPSA: 132.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid?

The IUPAC name of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid (CID 142176450) is 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid.

What is the SMILES notation for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid?

The canonical SMILES for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)cc2)S(=O)CC(=O)O)c1.

What is the InChIKey of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid?

The InChIKey is MVXNZPZADYAPMS-HWKANZROSA-N. The full InChI is InChI=1S/C27H33N5O4S/c28-27(29)21-6-1-4-20(18-21)5-3-15-32(37(35)19-26(33)34)22-8-10-23(11-9-22)36-24-12-16-31(17-13-24)25-7-2-14-30-25/h1,3-6,8-11,18,24H,2,7,12-17,19H2,(H3,28,29)(H,33,34)/b5-3+.

What are the key properties of 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid?

2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid has a molecular weight of 523.66 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxyphenyl]sulfinamoyl]acetic acid is sourced from PubChem (CID 142176450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).