3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C36H50BrN7O6S2 — CID 59297804

About 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59297804) has the molecular formula C36H50BrN7O6S2 and a molecular weight of 820.88 g/mol. Its IUPAC name is 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59297804
• Molecular Formula: C36H50BrN7O6S2
• Molecular Weight: 820.88 g/mol
• Exact Mass: 819.24
• IUPAC Name: 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccc(Br)s1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(=O)(=O)N(C)C)c1)C(C)C
• InChI: InChI=1S/C36H50BrN7O6S2/c1-9-38-36(48)32(22(2)3)42-33(45)24(5)39-21-28(20-30-15-16-31(37)51-30)41-35(47)27-17-26(18-29(19-27)44(8)52(49,50)43(6)7)34(46)40-23(4)25-13-11-10-12-14-25/h10-19,22-24,28,32,39H,9,20-21H2,1-8H3,(H,38,48)(H,40,46)(H,41,47)(H,42,45)/t23-,24+,28+,32+/m1/s1
• InChIKey: CQYGEYDPGZZIIF-OXJVAQORSA-N
• XLogP: 3.84
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	820.88
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59297804) is 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccc(Br)s1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(=O)(=O)N(C)C)c1)C(C)C.

What is the InChIKey of 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is CQYGEYDPGZZIIF-OXJVAQORSA-N. The full InChI is InChI=1S/C36H50BrN7O6S2/c1-9-38-36(48)32(22(2)3)42-33(45)24(5)39-21-28(20-30-15-16-31(37)51-30)41-35(47)27-17-26(18-29(19-27)44(8)52(49,50)43(6)7)34(46)40-23(4)25-13-11-10-12-14-25/h10-19,22-24,28,32,39H,9,20-21H2,1-8H3,(H,38,48)(H,40,46)(H,41,47)(H,42,45)/t23-,24+,28+,32+/m1/s1.

What are the key properties of 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 820.88 g/mol, XLogP of 3.84, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-(5-bromothiophen-2-yl)-3-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]-5-[dimethylsulfamoyl(methyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).