3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

C29H33N7O5S — CID 70245608

IUPAC3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1cccc2c1cnn2CCCNC1NCCN1
InChIInChI=1S/C29H33N7O5S/c37-27(23-8-4-9-26-24(23)18-34-36(26)17-5-14-30-29-31-15-16-32-29)33-19-25(28(38)39)35-42(40,41)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-4,6-13,18,25,29-32,35H,5,14-17,19H2,(H,33,37)(H,38,39)
InChIKeyXEGIABQJFGZDJC-UHFFFAOYSA-N
MW591.69 g/mol
LogP1.32
Rot. Bonds13

About 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid

3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (PubChem CID 70245608) has the molecular formula C29H33N7O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
PubChem CID70245608
Molecular FormulaC29H33N7O5S
Molecular Weight591.69 g/mol
Exact Mass591.23
IUPAC Name3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
SMILESO=C(NCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1cccc2c1cnn2CCCNC1NCCN1
InChIInChI=1S/C29H33N7O5S/c37-27(23-8-4-9-26-24(23)18-34-36(26)17-5-14-30-29-31-15-16-32-29)33-19-25(28(38)39)35-42(40,41)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-4,6-13,18,25,29-32,35H,5,14-17,19H2,(H,33,37)(H,38,39)
InChIKeyXEGIABQJFGZDJC-UHFFFAOYSA-N
XLogP1.32
TPSA166.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 51.32
H-Bond Donors ≤ 56
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-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid (CID 70245608) is 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1cccc2c1cnn2CCCNC1NCCN1.
What is the InChIKey of 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
The InChIKey is XEGIABQJFGZDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5S/c37-27(23-8-4-9-26-24(23)18-34-36(26)17-5-14-30-29-31-15-16-32-29)33-19-25(28(38)39)35-42(40,41)22-12-10-21(11-13-22)20-6-2-1-3-7-20/h1-4,6-13,18,25,29-32,35H,5,14-17,19H2,(H,33,37)(H,38,39).
What are the key properties of 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid?
3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid has a molecular weight of 591.69 g/mol, XLogP of 1.32, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(imidazolidin-2-ylamino)propyl]indazole-4-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70245608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).