2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide

C26H30N6O2S — CID 143015774

IUPAC2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCc2cccnc2)NSCc2ccccc2)cc1
InChIInChI=1S/C26H30N6O2S/c27-25(28)22-11-8-20(9-12-22)16-30-24(33)17-31-26(34)23(13-10-19-7-4-14-29-15-19)32-35-18-21-5-2-1-3-6-21/h1-9,11-12,14-15,23,32H,10,13,16-18H2,(H3,27,28)(H,30,33)(H,31,34)
InChIKeyQGDUFMWDEUYJDA-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.54
Rot. Bonds13

About 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide

2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide (PubChem CID 143015774) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
PubChem CID143015774
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCc2cccnc2)NSCc2ccccc2)cc1
InChIInChI=1S/C26H30N6O2S/c27-25(28)22-11-8-20(9-12-22)16-30-24(33)17-31-26(34)23(13-10-19-7-4-14-29-15-19)32-35-18-21-5-2-1-3-6-21/h1-9,11-12,14-15,23,32H,10,13,16-18H2,(H3,27,28)(H,30,33)(H,31,34)
InChIKeyQGDUFMWDEUYJDA-UHFFFAOYSA-N
XLogP2.54
TPSA132.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.54
H-Bond Donors ≤ 55
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]-5-(4-hydroxyphenyl)pentanamide
CID 143015804
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-phenyl-2-(pyridin-4-ylmethoxyamino)butanamide
CID 88877728
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]-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
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
CID 70089953
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 70335688
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
3-benzyl-1-carbamimidoyl-1-(2-pyridin-3-ylethyl)urea
CID 57236227

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide?
The IUPAC name of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide (CID 143015774) is 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide.
What is the SMILES notation for 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide?
The canonical SMILES for 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(=O)C(CCc2cccnc2)NSCc2ccccc2)cc1.
What is the InChIKey of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide?
The InChIKey is QGDUFMWDEUYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c27-25(28)22-11-8-20(9-12-22)16-30-24(33)17-31-26(34)23(13-10-19-7-4-14-29-15-19)32-35-18-21-5-2-1-3-6-21/h1-9,11-12,14-15,23,32H,10,13,16-18H2,(H3,27,28)(H,30,33)(H,31,34).
What are the key properties of 2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide?
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide has a molecular weight of 490.63 g/mol, XLogP of 2.54, 13 rotatable bonds, 5 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]-4-pyridin-3-ylbutanamide is sourced from PubChem (CID 143015774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).