3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid

C26H33N7O5S — CID 70242348

IUPAC3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(CCCNC3=NCCN3)nn(C)c2c1)C(=O)O
InChIInChI=1S/C26H33N7O5S/c1-16-6-4-7-17(2)23(16)39(37,38)32-21(25(35)36)15-30-24(34)18-9-10-19-20(31-33(3)22(19)14-18)8-5-11-27-26-28-12-13-29-26/h4,6-7,9-10,14,21,32H,5,8,11-13,15H2,1-3H3,(H,30,34)(H,35,36)(H2,27,28,29)
InChIKeyJUUQMGVIPNSLCC-UHFFFAOYSA-N
MW555.66 g/mol
LogP0.83
Rot. Bonds11

About 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid

3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 70242348) has the molecular formula C26H33N7O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid
PubChem CID70242348
Molecular FormulaC26H33N7O5S
Molecular Weight555.66 g/mol
Exact Mass555.23
IUPAC Name3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(CCCNC3=NCCN3)nn(C)c2c1)C(=O)O
InChIInChI=1S/C26H33N7O5S/c1-16-6-4-7-17(2)23(16)39(37,38)32-21(25(35)36)15-30-24(34)18-9-10-19-20(31-33(3)22(19)14-18)8-5-11-27-26-28-12-13-29-26/h4,6-7,9-10,14,21,32H,5,8,11-13,15H2,1-3H3,(H,30,34)(H,35,36)(H2,27,28,29)
InChIKeyJUUQMGVIPNSLCC-UHFFFAOYSA-N
XLogP0.83
TPSA166.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid (CID 70242348) is 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid is Cc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2c(CCCNC3=NCCN3)nn(C)c2c1)C(=O)O.
What is the InChIKey of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is JUUQMGVIPNSLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5S/c1-16-6-4-7-17(2)23(16)39(37,38)32-21(25(35)36)15-30-24(34)18-9-10-19-20(31-33(3)22(19)14-18)8-5-11-27-26-28-12-13-29-26/h4,6-7,9-10,14,21,32H,5,8,11-13,15H2,1-3H3,(H,30,34)(H,35,36)(H2,27,28,29).
What are the key properties of 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid?
3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 555.66 g/mol, XLogP of 0.83, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-1-methylindazole-6-carbonyl]amino]-2-[(2,6-dimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70242348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).