methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate

C31H28N4O7S — CID 122177383

About methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate (PubChem CID 122177383) has the molecular formula C31H28N4O7S and a molecular weight of 600.65 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate
• PubChem CID: 122177383
• Molecular Formula: C31H28N4O7S
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.17
• IUPAC Name: methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
• InChI: InChI=1S/C31H28N4O7S/c1-19-11-13-21(14-12-19)43(40,41)35-18-24(23-8-4-6-10-27(23)35)29(37)31(39)34-26(30(38)33-17-28(36)42-2)15-20-16-32-25-9-5-3-7-22(20)25/h3-14,16,18,26,32H,15,17H2,1-2H3,(H,33,38)(H,34,39)/t26-/m0/s1
• InChIKey: IXGKBHNNKBZUSL-SANMLTNESA-N
• XLogP: 2.87
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate (CID 122177383) is methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.

What is the InChIKey of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate?

The InChIKey is IXGKBHNNKBZUSL-SANMLTNESA-N. The full InChI is InChI=1S/C31H28N4O7S/c1-19-11-13-21(14-12-19)43(40,41)35-18-24(23-8-4-6-10-27(23)35)29(37)31(39)34-26(30(38)33-17-28(36)42-2)15-20-16-32-25-9-5-3-7-22(20)25/h3-14,16,18,26,32H,15,17H2,1-2H3,(H,33,38)(H,34,39)/t26-/m0/s1.

What are the key properties of methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate?

methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate has a molecular weight of 600.65 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxoacetyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 122177383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).