5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide

C36H51N7O6S2 — CID 59298013

About 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide

5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 59298013) has the molecular formula C36H51N7O6S2 and a molecular weight of 741.98 g/mol. Its IUPAC name is 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 59298013
• Molecular Formula: C36H51N7O6S2
• Molecular Weight: 741.98 g/mol
• Exact Mass: 741.33
• IUPAC Name: 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccsc2)cc(N(C)S(=O)(=O)N(C)C)c1)C(C)C
• InChI: InChI=1S/C36H51N7O6S2/c1-9-37-36(47)32(23(2)3)41-33(44)25(5)38-21-30(17-26-13-11-10-12-14-26)40-35(46)29-18-28(34(45)39-24(4)27-15-16-50-22-27)19-31(20-29)43(8)51(48,49)42(6)7/h10-16,18-20,22-25,30,32,38H,9,17,21H2,1-8H3,(H,37,47)(H,39,45)(H,40,46)(H,41,44)/t24?,25-,30-,32-/m0/s1
• InChIKey: GHUZLUVIRVGEIY-XILRUTGOSA-N
• XLogP: 3.08
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.98
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide (CID 59298013) is 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccsc2)cc(N(C)S(=O)(=O)N(C)C)c1)C(C)C.

What is the InChIKey of 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide?

The InChIKey is GHUZLUVIRVGEIY-XILRUTGOSA-N. The full InChI is InChI=1S/C36H51N7O6S2/c1-9-37-36(47)32(23(2)3)41-33(44)25(5)38-21-30(17-26-13-11-10-12-14-26)40-35(46)29-18-28(34(45)39-24(4)27-15-16-50-22-27)19-31(20-29)43(8)51(48,49)42(6)7/h10-16,18-20,22-25,30,32,38H,9,17,21H2,1-8H3,(H,37,47)(H,39,45)(H,40,46)(H,41,44)/t24?,25-,30-,32-/m0/s1.

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

5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 741.98 g/mol, XLogP of 3.08, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[dimethylsulfamoyl(methyl)amino]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-(1-thiophen-3-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 59298013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).