(2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C27H34N7O5S+ — CID 174309788

About (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 174309788) has the molecular formula C27H34N7O5S+ and a molecular weight of 568.68 g/mol. Its IUPAC name is (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 174309788
• Molecular Formula: C27H34N7O5S+
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.23
• IUPAC Name: (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C=N[N@+]3(C)CCCNc2ncc[nH]2)C(=O)O)c(C)c1
• InChI: InChI=1S/C27H33N7O5S/c1-17-12-18(2)24(19(3)13-17)40(38,39)33-22(26(36)37)16-31-25(35)20-6-7-23-21(14-20)15-32-34(23,4)11-5-8-28-27-29-9-10-30-27/h6-7,9-10,12-15,22,33H,5,8,11,16H2,1-4H3,(H3-,28,29,30,31,35,36,37)/p+1/t22-,34+/m0/s1
• InChIKey: JMYIERKBTARNDF-XSJBNIOMSA-O
• XLogP: 2.28
• TPSA: 165.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 174309788) is (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C=N[N@+]3(C)CCCNc2ncc[nH]2)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is JMYIERKBTARNDF-XSJBNIOMSA-O. The full InChI is InChI=1S/C27H33N7O5S/c1-17-12-18(2)24(19(3)13-17)40(38,39)33-22(26(36)37)16-31-25(35)20-6-7-23-21(14-20)15-32-34(23,4)11-5-8-28-27-29-9-10-30-27/h6-7,9-10,12-15,22,33H,5,8,11,16H2,1-4H3,(H3-,28,29,30,31,35,36,37)/p+1/t22-,34+/m0/s1.

What are the key properties of (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 568.68 g/mol, XLogP of 2.28, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(1R)-1-[3-(1H-imidazol-2-ylamino)propyl]-1-methylindazol-1-ium-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 174309788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).