2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide

C20H25N5O5S — CID 21145397

IUPAC2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)
InChIKeyMIDRZAUOYQDRRT-UHFFFAOYSA-N
MW447.52 g/mol
LogP-0.82
Rot. Bonds11

About 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide

2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide (PubChem CID 21145397) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
PubChem CID21145397
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28)
InChIKeyMIDRZAUOYQDRRT-UHFFFAOYSA-N
XLogP-0.82
TPSA174.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
CID 67302403
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
CID 66752758
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
CID 143015804

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide?
The IUPAC name of 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide (CID 21145397) is 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide.
What is the SMILES notation for 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide?
The canonical SMILES for 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide?
The InChIKey is MIDRZAUOYQDRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27)11-24-20(28)17(12-26)25-31(29,30)13-15-4-2-1-3-5-15/h1-9,17,25-26H,10-13H2,(H3,21,22)(H,23,27)(H,24,28).
What are the key properties of 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide?
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide has a molecular weight of 447.52 g/mol, XLogP of -0.82, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide is sourced from PubChem (CID 21145397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).