(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate

C30H30F3N5O5S — CID 87331353

IUPAC(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
SMILESCNC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H29N5O3S.C2HF3O2/c1-30-27(34)10-4-2-3-9-25(33-37(35,36)24-15-11-20(18-29)12-16-24)28-31-19-26(32-28)23-14-13-21-7-5-6-8-22(21)17-23;3-2(4,5)1(6)7/h5-8,11-17,19,25,33H,2-4,9-10H2,1H3,(H,30,34)(H,31,32);(H,6,7)/t25-;/m0./s1
InChIKeyLATVMJIGWLLVAY-UQIIZPHYSA-N
MW629.66 g/mol
LogP2.33
Rot. Bonds11

About (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate

(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate (PubChem CID 87331353) has the molecular formula C30H30F3N5O5S and a molecular weight of 629.66 g/mol. Its IUPAC name is (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
PubChem CID87331353
Molecular FormulaC30H30F3N5O5S
Molecular Weight629.66 g/mol
Exact Mass629.19
IUPAC Name(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate
SMILESCNC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H29N5O3S.C2HF3O2/c1-30-27(34)10-4-2-3-9-25(33-37(35,36)24-15-11-20(18-29)12-16-24)28-31-19-26(32-28)23-14-13-21-7-5-6-8-22(21)17-23;3-2(4,5)1(6)7/h5-8,11-17,19,25,33H,2-4,9-10H2,1H3,(H,30,34)(H,31,32);(H,6,7)/t25-;/m0./s1
InChIKeyLATVMJIGWLLVAY-UQIIZPHYSA-N
XLogP2.33
TPSA168.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.66
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?
The IUPAC name of (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate (CID 87331353) is (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate.
What is the SMILES notation for (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?
The canonical SMILES for (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate is CNC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?
The InChIKey is LATVMJIGWLLVAY-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H29N5O3S.C2HF3O2/c1-30-27(34)10-4-2-3-9-25(33-37(35,36)24-15-11-20(18-29)12-16-24)28-31-19-26(32-28)23-14-13-21-7-5-6-8-22(21)17-23;3-2(4,5)1(6)7/h5-8,11-17,19,25,33H,2-4,9-10H2,1H3,(H,30,34)(H,31,32);(H,6,7)/t25-;/m0./s1.
What are the key properties of (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate?
(7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate has a molecular weight of 629.66 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(4-cyanophenyl)sulfonylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87331353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).