2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide

C28H35N5O2S — CID 143015781

IUPAC2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide
SMILESCc1ccc(CNC(=O)CNC(=O)C(CCc2ccccc2)NSCc2ccccc2)cc1.[H]/N=C/N
InChIInChI=1S/C27H31N3O2S.CH4N2/c1-21-12-14-23(15-13-21)18-28-26(31)19-29-27(32)25(17-16-22-8-4-2-5-9-22)30-33-20-24-10-6-3-7-11-24;2-1-3/h2-15,25,30H,16-20H2,1H3,(H,28,31)(H,29,32);1H,(H3,2,3)
InChIKeyVRRQPMCGESHREP-UHFFFAOYSA-N
MW505.69 g/mol
LogP3.72
Rot. Bonds12

About 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide

2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide (PubChem CID 143015781) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide.

Molecular Properties

Compound Name2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide
PubChem CID143015781
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide
SMILESCc1ccc(CNC(=O)CNC(=O)C(CCc2ccccc2)NSCc2ccccc2)cc1.[H]/N=C/N
InChIInChI=1S/C27H31N3O2S.CH4N2/c1-21-12-14-23(15-13-21)18-28-26(31)19-29-27(32)25(17-16-22-8-4-2-5-9-22)30-33-20-24-10-6-3-7-11-24;2-1-3/h2-15,25,30H,16-20H2,1H3,(H,28,31)(H,29,32);1H,(H3,2,3)
InChIKeyVRRQPMCGESHREP-UHFFFAOYSA-N
XLogP3.72
TPSA120.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 53.72
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'}, {'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
2-(benzylsulfanylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-pyridin-3-ylbutanamide
CID 143015774
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
2-[(4-methylphenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide
CID 51530628
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
ethyl 2-[[2-(benzylamino)-2-oxoethyl]amino]butanoate
CID 64669138
2-[[(2S)-3-(4-methylphenyl)-2-[[(2R)-2-methyl-4-phenylbutanoyl]amino]propanoyl]amino]acetic acid;toluene
CID 143947114
2-(aminomethyl)-N-[2-(benzylamino)-2-oxoethyl]pentanamide
CID 65227019
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[2-(benzylamino)-2-oxoethyl]-3-(ethylamino)-2-methylpropanamide
CID 62851864
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide?
The IUPAC name of 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide (CID 143015781) is 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide.
What is the SMILES notation for 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide?
The canonical SMILES for 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide is Cc1ccc(CNC(=O)CNC(=O)C(CCc2ccccc2)NSCc2ccccc2)cc1.[H]/N=C/N.
What is the InChIKey of 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide?
The InChIKey is VRRQPMCGESHREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S.CH4N2/c1-21-12-14-23(15-13-21)18-28-26(31)19-29-27(32)25(17-16-22-8-4-2-5-9-22)30-33-20-24-10-6-3-7-11-24;2-1-3/h2-15,25,30H,16-20H2,1H3,(H,28,31)(H,29,32);1H,(H3,2,3).
What are the key properties of 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide?
2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide has a molecular weight of 505.69 g/mol, XLogP of 3.72, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylamino)-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-4-phenylbutanamide;methanimidamide is sourced from PubChem (CID 143015781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).