2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide

C36H41N5O4S — CID 24953669

IUPAC2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C36H41N5O4S/c37-34(38)31-22-19-29(20-23-31)25-39-35(42)32(24-21-28-13-6-2-7-14-28)40-36(43)33(18-10-17-27-11-4-1-5-12-27)41-46(44,45)26-30-15-8-3-9-16-30/h1-9,11-16,19-20,22-23,32-33,41H,10,17-18,21,24-26H2,(H3,37,38)(H,39,42)(H,40,43)
InChIKeyYOEDIMJOIQFULT-UHFFFAOYSA-N
MW639.82 g/mol
LogP4.22
Rot. Bonds17

About 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide

2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide (PubChem CID 24953669) has the molecular formula C36H41N5O4S and a molecular weight of 639.82 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide.

Molecular Properties

Compound Name2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
PubChem CID24953669
Molecular FormulaC36H41N5O4S
Molecular Weight639.82 g/mol
Exact Mass639.29
IUPAC Name2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C36H41N5O4S/c37-34(38)31-22-19-29(20-23-31)25-39-35(42)32(24-21-28-13-6-2-7-14-28)40-36(43)33(18-10-17-27-11-4-1-5-12-27)41-46(44,45)26-30-15-8-3-9-16-30/h1-9,11-16,19-20,22-23,32-33,41H,10,17-18,21,24-26H2,(H3,37,38)(H,39,42)(H,40,43)
InChIKeyYOEDIMJOIQFULT-UHFFFAOYSA-N
XLogP4.22
TPSA154.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.82
LogP ≤ 54.22
H-Bond Donors ≤ 55
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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Related Compounds

2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
(2R)-2-(benzylsulfonylamino)-N-[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]-4-phenylbutanamide
CID 24995153
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-piperidin-4-ylbutan-2-yl]-5-(1-hydroxypyridin-1-ium-4-yl)pentanamide
CID 91663788
tert-butyl N-[(5R)-5-(benzylsulfonylamino)-6-[[(2R)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-pyridin-4-ylbutan-2-yl]amino]-6-oxohexyl]carbamate
CID 24995156
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
(4S)-5-[(4-carbamimidoylphenyl)methylamino]-4-[[(2R)-2-[(3-nitrophenyl)methylsulfonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 11479217
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
3-[[(2R)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-[(4-carbamimidoylphenyl)methylamino]-4-oxobutanoic acid
CID 11249961
(2R)-2-(benzylsulfonylamino)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-hydroxybutanamide
CID 58594923
(2S)-2-[[(2R,3R)-2-(benzylsulfonylamino)-3-methylpentanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]pentanediamide
CID 24851685
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxybutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-methylpentanamide;molecular hydrogen
CID 158014415

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide?
The IUPAC name of 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide (CID 24953669) is 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide.
What is the SMILES notation for 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide?
The canonical SMILES for 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide is [H]/N=C(\N)c1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)C(CCCc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide?
The InChIKey is YOEDIMJOIQFULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4S/c37-34(38)31-22-19-29(20-23-31)25-39-35(42)32(24-21-28-13-6-2-7-14-28)40-36(43)33(18-10-17-27-11-4-1-5-12-27)41-46(44,45)26-30-15-8-3-9-16-30/h1-9,11-16,19-20,22-23,32-33,41H,10,17-18,21,24-26H2,(H3,37,38)(H,39,42)(H,40,43).
What are the key properties of 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide?
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide has a molecular weight of 639.82 g/mol, XLogP of 4.22, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide is sourced from PubChem (CID 24953669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).