2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide

C28H33N5O3S — CID 143015804

IUPAC2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCCc2ccc(O)cc2)NSCc2ccccc2)cc1
InChIInChI=1S/C28H33N5O3S/c29-27(30)23-13-9-21(10-14-23)17-31-26(35)18-32-28(36)25(33-37-19-22-5-2-1-3-6-22)8-4-7-20-11-15-24(34)16-12-20/h1-3,5-6,9-16,25,33-34H,4,7-8,17-19H2,(H3,29,30)(H,31,35)(H,32,36)
InChIKeyBBLFUIJMNGLBBT-UHFFFAOYSA-N
MW519.67 g/mol
LogP3.24
Rot. Bonds14

About 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide

2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide (PubChem CID 143015804) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide.

Molecular Properties

Compound Name2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
PubChem CID143015804
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCCc2ccc(O)cc2)NSCc2ccccc2)cc1
InChIInChI=1S/C28H33N5O3S/c29-27(30)23-13-9-21(10-14-23)17-31-26(35)18-32-28(36)25(33-37-19-22-5-2-1-3-6-22)8-4-7-20-11-15-24(34)16-12-20/h1-3,5-6,9-16,25,33-34H,4,7-8,17-19H2,(H3,29,30)(H,31,35)(H,32,36)
InChIKeyBBLFUIJMNGLBBT-UHFFFAOYSA-N
XLogP3.24
TPSA140.33 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 53.24
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide
CID 143015781
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
CID 88877728
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide?
The IUPAC name of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide (CID 143015804) is 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide.
What is the SMILES notation for 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide?
The canonical SMILES for 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCCc2ccc(O)cc2)NSCc2ccccc2)cc1.
What is the InChIKey of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide?
The InChIKey is BBLFUIJMNGLBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c29-27(30)23-13-9-21(10-14-23)17-31-26(35)18-32-28(36)25(33-37-19-22-5-2-1-3-6-22)8-4-7-20-11-15-24(34)16-12-20/h1-3,5-6,9-16,25,33-34H,4,7-8,17-19H2,(H3,29,30)(H,31,35)(H,32,36).
What are the key properties of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide?
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide has a molecular weight of 519.67 g/mol, XLogP of 3.24, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(4-hydroxyphenyl)pentanamide is sourced from PubChem (CID 143015804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).