5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide

C29H36N6O5S — CID 173188672

IUPAC5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide
SMILES[H]/N=C(\NC(C)=O)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(N)=O)c2)S(C)(=O)=O)c1
InChIInChI=1S/C29H36N6O5S/c1-20(36)33-28(30)22-8-3-6-21(18-22)7-5-15-35(41(2,38)39)23-10-11-26(25(19-23)29(31)37)40-24-12-16-34(17-13-24)27-9-4-14-32-27/h3,5-8,10-11,18-19,24H,4,9,12-17H2,1-2H3,(H2,31,37)(H2,30,33,36)/b7-5+
InChIKeyOUZZDGKIVHHQRK-FNORWQNLSA-N
MW580.71 g/mol
LogP2.76
Rot. Bonds9

About 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide

5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide (PubChem CID 173188672) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide
PubChem CID173188672
Molecular FormulaC29H36N6O5S
Molecular Weight580.71 g/mol
Exact Mass580.25
IUPAC Name5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide
SMILES[H]/N=C(\NC(C)=O)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(N)=O)c2)S(C)(=O)=O)c1
InChIInChI=1S/C29H36N6O5S/c1-20(36)33-28(30)22-8-3-6-21(18-22)7-5-15-35(41(2,38)39)23-10-11-26(25(19-23)29(31)37)40-24-12-16-34(17-13-24)27-9-4-14-32-27/h3,5-8,10-11,18-19,24H,4,9,12-17H2,1-2H3,(H2,31,37)(H2,30,33,36)/b7-5+
InChIKeyOUZZDGKIVHHQRK-FNORWQNLSA-N
XLogP2.76
TPSA158.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide?
The IUPAC name of 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide (CID 173188672) is 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide is [H]/N=C(\NC(C)=O)c1cccc(/C=C/CN(c2ccc(OC3CCN(C4=NCCC4)CC3)c(C(N)=O)c2)S(C)(=O)=O)c1.
What is the InChIKey of 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide?
The InChIKey is OUZZDGKIVHHQRK-FNORWQNLSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-20(36)33-28(30)22-8-3-6-21(18-22)7-5-15-35(41(2,38)39)23-10-11-26(25(19-23)29(31)37)40-24-12-16-34(17-13-24)27-9-4-14-32-27/h3,5-8,10-11,18-19,24H,4,9,12-17H2,1-2H3,(H2,31,37)(H2,30,33,36)/b7-5+.
What are the key properties of 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide?
5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide has a molecular weight of 580.71 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-[3-(N-acetylcarbamimidoyl)phenyl]prop-2-enyl]-methylsulfonylamino]-2-[1-(3,4-dihydro-2H-pyrrol-5-yl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 173188672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).