(2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid

C20H26N6O7S — CID 10962053

About (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid (PubChem CID 10962053) has the molecular formula C20H26N6O7S and a molecular weight of 494.53 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid
• PubChem CID: 10962053
• Molecular Formula: C20H26N6O7S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.16
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid
• SMILES: Cc1ccccc1S(=O)(=O)NC(=O)NCCC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H26N6O7S/c1-13-4-2-3-5-16(13)34(32,33)26-20(31)23-9-6-17(27)22-8-7-18(28)25-15(19(29)30)10-14-11-21-12-24-14/h2-5,11-12,15H,6-10H2,1H3,(H,21,24)(H,22,27)(H,25,28)(H,29,30)(H2,23,26,31)/t15-/m0/s1
• InChIKey: FMVHVBIRMKHJQQ-HNNXBMFYSA-N
• XLogP: -0.59
• TPSA: 199.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid (CID 10962053) is (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid?

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

What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid?

The InChIKey is FMVHVBIRMKHJQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N6O7S/c1-13-4-2-3-5-16(13)34(32,33)26-20(31)23-9-6-17(27)22-8-7-18(28)25-15(19(29)30)10-14-11-21-12-24-14/h2-5,11-12,15H,6-10H2,1H3,(H,21,24)(H,22,27)(H,25,28)(H,29,30)(H2,23,26,31)/t15-/m0/s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid?

(2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid has a molecular weight of 494.53 g/mol, XLogP of -0.59, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-2-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]propanoylamino]propanoylamino]propanoic acid is sourced from PubChem (CID 10962053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).