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

C27H36ClN5O5S — CID 143406224

IUPAC3-N-[(3-chlorophenyl)methyl]-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCC[C@H](NCCNC(=O)c1cc(C(=O)NCc2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC1CC1
InChIInChI=1S/C27H36ClN5O5S/c1-4-24(27(36)32-16-18-8-9-18)29-10-11-30-25(34)20-13-21(15-23(14-20)33(2)39(3,37)38)26(35)31-17-19-6-5-7-22(28)12-19/h5-7,12-15,18,24,29H,4,8-11,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeySKANAMITBPLBIS-DEOSSOPVSA-N
MW578.14 g/mol
LogP2.29
Rot. Bonds14

About 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

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 (PubChem CID 143406224) has the molecular formula C27H36ClN5O5S and a molecular weight of 578.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-N-[(3-chlorophenyl)methyl]-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID143406224
Molecular FormulaC27H36ClN5O5S
Molecular Weight578.14 g/mol
Exact Mass577.21
IUPAC Name3-N-[(3-chlorophenyl)methyl]-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESCC[C@H](NCCNC(=O)c1cc(C(=O)NCc2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC1CC1
InChIInChI=1S/C27H36ClN5O5S/c1-4-24(27(36)32-16-18-8-9-18)29-10-11-30-25(34)20-13-21(15-23(14-20)33(2)39(3,37)38)26(35)31-17-19-6-5-7-22(28)12-19/h5-7,12-15,18,24,29H,4,8-11,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t24-/m0/s1
InChIKeySKANAMITBPLBIS-DEOSSOPVSA-N
XLogP2.29
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.14
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2R)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 169427359
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
3-N-benzyl-1-N-[2-[[(2S)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]amino]ethyl]-5-[methyl(piperidin-1-ylsulfanyl)amino]benzene-1,3-dicarboxamide
CID 143406146
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
N-[(3-chlorophenyl)methyl]-3-(dimethylamino)benzamide
CID 7922599
1-N-benzyl-3-N-[(2S)-1-[[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 143406009
N-[2-(3-chlorophenyl)ethyl]-3-(cyclopropylmethylsulfamoyl)benzamide
CID 37002294
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60699247
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 163916333

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NCCNC(=O)c1cc(C(=O)NCc2cccc(Cl)c2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC1CC1.
What is the InChIKey of 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?
The InChIKey is SKANAMITBPLBIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36ClN5O5S/c1-4-24(27(36)32-16-18-8-9-18)29-10-11-30-25(34)20-13-21(15-23(14-20)33(2)39(3,37)38)26(35)31-17-19-6-5-7-22(28)12-19/h5-7,12-15,18,24,29H,4,8-11,16-17H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 578.14 g/mol, XLogP of 2.29, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143406224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).