(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid

C26H26N4O6S — CID 44574124

IUPAC(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C26H26N4O6S/c31-25(32)13-3-1-2-10-21(29-37(35,36)24-12-7-6-11-23(24)30(33)34)26-27-17-22(28-26)20-15-14-18-8-4-5-9-19(18)16-20/h4-9,11-12,14-17,21,29H,1-3,10,13H2,(H,27,28)(H,31,32)/t21-/m0/s1
InChIKeyUIOMKOAGIVIELB-NRFANRHFSA-N
MW522.58 g/mol
LogP5.19
Rot. Bonds12

About (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid

(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid (PubChem CID 44574124) has the molecular formula C26H26N4O6S and a molecular weight of 522.58 g/mol. Its IUPAC name is (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid
PubChem CID44574124
Molecular FormulaC26H26N4O6S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC Name(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid
SMILESO=C(O)CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C26H26N4O6S/c31-25(32)13-3-1-2-10-21(29-37(35,36)24-12-7-6-11-23(24)30(33)34)26-27-17-22(28-26)20-15-14-18-8-4-5-9-19(18)16-20/h4-9,11-12,14-17,21,29H,1-3,10,13H2,(H,27,28)(H,31,32)/t21-/m0/s1
InChIKeyUIOMKOAGIVIELB-NRFANRHFSA-N
XLogP5.19
TPSA155.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid?
The IUPAC name of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid (CID 44574124) is (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid.
What is the SMILES notation for (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid?
The canonical SMILES for (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid is O=C(O)CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid?
The InChIKey is UIOMKOAGIVIELB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N4O6S/c31-25(32)13-3-1-2-10-21(29-37(35,36)24-12-7-6-11-23(24)30(33)34)26-27-17-22(28-26)20-15-14-18-8-4-5-9-19(18)16-20/h4-9,11-12,14-17,21,29H,1-3,10,13H2,(H,27,28)(H,31,32)/t21-/m0/s1.
What are the key properties of (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid?
(7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid has a molecular weight of 522.58 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-[(2-nitrophenyl)sulfonylamino]heptanoic acid is sourced from PubChem (CID 44574124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).