2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid

C27H30N6O5S — CID 22006664

IUPAC2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
SMILESCc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2c1cnn2CCCNc1ccccn1)C(=O)O
InChIInChI=1S/C27H30N6O5S/c1-18-8-5-9-19(2)25(18)39(37,38)32-22(27(35)36)17-30-26(34)20-10-6-11-23-21(20)16-31-33(23)15-7-14-29-24-12-3-4-13-28-24/h3-6,8-13,16,22,32H,7,14-15,17H2,1-2H3,(H,28,29)(H,30,34)(H,35,36)
InChIKeyHHJBDBGWKGZLLE-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.71
Rot. Bonds12

About 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid

2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid (PubChem CID 22006664) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
PubChem CID22006664
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Name2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
SMILESCc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2c1cnn2CCCNc1ccccn1)C(=O)O
InChIInChI=1S/C27H30N6O5S/c1-18-8-5-9-19(2)25(18)39(37,38)32-22(27(35)36)17-30-26(34)20-10-6-11-23-21(20)16-31-33(23)15-7-14-29-24-12-3-4-13-28-24/h3-6,8-13,16,22,32H,7,14-15,17H2,1-2H3,(H,28,29)(H,30,34)(H,35,36)
InChIKeyHHJBDBGWKGZLLE-UHFFFAOYSA-N
XLogP2.71
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid (CID 22006664) is 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid is Cc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1cccc2c1cnn2CCCNc1ccccn1)C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?
The InChIKey is HHJBDBGWKGZLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-18-8-5-9-19(2)25(18)39(37,38)32-22(27(35)36)17-30-26(34)20-10-6-11-23-21(20)16-31-33(23)15-7-14-29-24-12-3-4-13-28-24/h3-6,8-13,16,22,32H,7,14-15,17H2,1-2H3,(H,28,29)(H,30,34)(H,35,36).
What are the key properties of 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid?
2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid has a molecular weight of 550.64 g/mol, XLogP of 2.71, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22006664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).