(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid

C22H28N4O4S — CID 11635398

IUPAC(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
SMILESCN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C22H28N4O4S/c1-26(2)31(29,30)25-19(10-4-3-5-11-21(27)28)22-23-15-20(24-22)18-13-12-16-8-6-7-9-17(16)14-18/h6-9,12-15,19,25H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)/t19-/m0/s1
InChIKeyNQPRKQZBLIIAFL-IBGZPJMESA-N
MW444.56 g/mol
LogP3.70
Rot. Bonds11

About (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid

(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (PubChem CID 11635398) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.

Molecular Properties

Compound Name(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
PubChem CID11635398
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
SMILESCN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIInChI=1S/C22H28N4O4S/c1-26(2)31(29,30)25-19(10-4-3-5-11-21(27)28)22-23-15-20(24-22)18-13-12-16-8-6-7-9-17(16)14-18/h6-9,12-15,19,25H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)/t19-/m0/s1
InChIKeyNQPRKQZBLIIAFL-IBGZPJMESA-N
XLogP3.70
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The IUPAC name of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (CID 11635398) is (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.
What is the SMILES notation for (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The canonical SMILES for (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is CN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)c1ncc(-c2ccc3ccccc3c2)[nH]1.
What is the InChIKey of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The InChIKey is NQPRKQZBLIIAFL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-26(2)31(29,30)25-19(10-4-3-5-11-21(27)28)22-23-15-20(24-22)18-13-12-16-8-6-7-9-17(16)14-18/h6-9,12-15,19,25H,3-5,10-11H2,1-2H3,(H,23,24)(H,27,28)/t19-/m0/s1.
What are the key properties of (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
(7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid has a molecular weight of 444.56 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(dimethylsulfamoylamino)-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is sourced from PubChem (CID 11635398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).