1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

C28H38N6O4S — CID 18928300

IUPAC1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35)
InChIKeyTUNIHBVUZHSPRR-UHFFFAOYSA-N
MW554.72 g/mol
LogP1.43
Rot. Bonds10

About 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 18928300) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID18928300
Molecular FormulaC28H38N6O4S
Molecular Weight554.72 g/mol
Exact Mass554.27
IUPAC Name1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35)
InChIKeyTUNIHBVUZHSPRR-UHFFFAOYSA-N
XLogP1.43
TPSA148.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide (CID 18928300) is 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)N1CCC(CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is TUNIHBVUZHSPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35).
What are the key properties of 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 1.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfonylamino)-3-phenylpropanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 18928300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).