(2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide

C22H28N8O5S — CID 11756284

About (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide

(2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide (PubChem CID 11756284) has the molecular formula C22H28N8O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide.

Molecular Properties

• Compound Name: (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide
• PubChem CID: 11756284
• Molecular Formula: C22H28N8O5S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.19
• IUPAC Name: (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide
• SMILES: Cc1ccccc1S(=O)(=O)NC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCCc1cnc[nH]1
• InChI: InChI=1S/C22H28N8O5S/c1-15-4-2-3-5-19(15)36(34,35)30-22(33)26-9-7-20(31)29-18(10-17-12-24-14-28-17)21(32)25-8-6-16-11-23-13-27-16/h2-5,11-14,18H,6-10H2,1H3,(H,23,27)(H,24,28)(H,25,32)(H,29,31)(H2,26,30,33)/t18-/m1/s1
• InChIKey: WCSPFZKQBFWJCA-GOSISDBHSA-N
• XLogP: -0.09
• TPSA: 190.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide?

The IUPAC name of (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide (CID 11756284) is (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide.

What is the SMILES notation for (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide?

The canonical SMILES for (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide is Cc1ccccc1S(=O)(=O)NC(=O)NCCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCCc1cnc[nH]1.

What is the InChIKey of (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide?

The InChIKey is WCSPFZKQBFWJCA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N8O5S/c1-15-4-2-3-5-19(15)36(34,35)30-22(33)26-9-7-20(31)29-18(10-17-12-24-14-28-17)21(32)25-8-6-16-11-23-13-27-16/h2-5,11-14,18H,6-10H2,1H3,(H,23,27)(H,24,28)(H,25,32)(H,29,31)(H2,26,30,33)/t18-/m1/s1.

What are the key properties of (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide?

(2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide has a molecular weight of 516.58 g/mol, XLogP of -0.09, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1H-imidazol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanamide is sourced from PubChem (CID 11756284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).