1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene

C37H46N6O5S — CID 143406215

IUPAC1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene
SMILESCC[C@H](NCCNC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(N)cc1.Cc1ccccc1
InChIInChI=1S/C30H38N6O5S.C7H8/c1-4-27(30(39)35-20-22-10-12-25(31)13-11-22)32-14-15-33-28(37)23-16-24(18-26(17-23)36(2)42(3,40)41)29(38)34-19-21-8-6-5-7-9-21;1-7-5-3-2-4-6-7/h5-13,16-18,27,32H,4,14-15,19-20,31H2,1-3H3,(H,33,37)(H,34,38)(H,35,39);2-6H,1H3/t27-;/m0./s1
InChIKeyYNZIMPAOBCSFES-YCBFMBTMSA-N
MW686.88 g/mol
LogP4.00
Rot. Bonds14

About 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene

1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene (PubChem CID 143406215) has the molecular formula C37H46N6O5S and a molecular weight of 686.88 g/mol. Its IUPAC name is 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene.

Molecular Properties

Compound Name1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene
PubChem CID143406215
Molecular FormulaC37H46N6O5S
Molecular Weight686.88 g/mol
Exact Mass686.33
IUPAC Name1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene
SMILESCC[C@H](NCCNC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(N)cc1.Cc1ccccc1
InChIInChI=1S/C30H38N6O5S.C7H8/c1-4-27(30(39)35-20-22-10-12-25(31)13-11-22)32-14-15-33-28(37)23-16-24(18-26(17-23)36(2)42(3,40)41)29(38)34-19-21-8-6-5-7-9-21;1-7-5-3-2-4-6-7/h5-13,16-18,27,32H,4,14-15,19-20,31H2,1-3H3,(H,33,37)(H,34,38)(H,35,39);2-6H,1H3/t27-;/m0./s1
InChIKeyYNZIMPAOBCSFES-YCBFMBTMSA-N
XLogP4.00
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.88
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene with MolForge

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Related Compounds

3-N-[(3-chlorophenyl)methyl]-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 143406224
N-[(4-aminophenyl)methyl]-3-methylbenzamide
CID 60891807
4-[ethylsulfonyl(methyl)amino]-N-[(4-methylphenyl)methyl]benzamide
CID 21368424
3-N-[(2S)-1-[[(2S)-1-[(5-amino-2-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59361194
N-[(4-methylphenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4801142
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293321
3-N-benzyl-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 143752516
3-N-benzyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050299
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-N-[(4-methylphenyl)methyl]benzamide;hydrochloride
CID 119289031
3-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59361274

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene?
The IUPAC name of 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene (CID 143406215) is 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene.
What is the SMILES notation for 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene?
The canonical SMILES for 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene is CC[C@H](NCCNC(=O)c1cc(C(=O)NCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(N)cc1.Cc1ccccc1.
What is the InChIKey of 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene?
The InChIKey is YNZIMPAOBCSFES-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H38N6O5S.C7H8/c1-4-27(30(39)35-20-22-10-12-25(31)13-11-22)32-14-15-33-28(37)23-16-24(18-26(17-23)36(2)42(3,40)41)29(38)34-19-21-8-6-5-7-9-21;1-7-5-3-2-4-6-7/h5-13,16-18,27,32H,4,14-15,19-20,31H2,1-3H3,(H,33,37)(H,34,38)(H,35,39);2-6H,1H3/t27-;/m0./s1.
What are the key properties of 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene?
1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene has a molecular weight of 686.88 g/mol, XLogP of 4.00, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]ethyl]-3-N-benzyl-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;toluene is sourced from PubChem (CID 143406215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).