N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide

C36H36N4O5S — CID 174366547

About N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide

N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide (PubChem CID 174366547) has the molecular formula C36H36N4O5S and a molecular weight of 636.77 g/mol. Its IUPAC name is N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
• PubChem CID: 174366547
• Molecular Formula: C36H36N4O5S
• Molecular Weight: 636.77 g/mol
• Exact Mass: 636.24
• IUPAC Name: N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide
• SMILES: Cc1cc(C)cc(C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C36H36N4O5S/c1-24-18-25(2)20-27(19-24)36(43)40(3)33(21-26-12-6-4-7-13-26)35(42)38-32(22-28-23-37-31-17-11-10-16-30(28)31)34(41)39-46(44,45)29-14-8-5-9-15-29/h4-20,23,32-33,37H,21-22H2,1-3H3,(H,38,42)(H,39,41)
• InChIKey: MLODMAFKCLLBLS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.77
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide?

The IUPAC name of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide (CID 174366547) is N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide.

What is the SMILES notation for N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide?

The canonical SMILES for N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide?

The InChIKey is MLODMAFKCLLBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5S/c1-24-18-25(2)20-27(19-24)36(43)40(3)33(21-26-12-6-4-7-13-26)35(42)38-32(22-28-23-37-31-17-11-10-16-30(28)31)34(41)39-46(44,45)29-14-8-5-9-15-29/h4-20,23,32-33,37H,21-22H2,1-3H3,(H,38,42)(H,39,41).

What are the key properties of N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide?

N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide has a molecular weight of 636.77 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-(benzenesulfonamido)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 174366547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).