(7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)

C35H37F6N5O6 — CID 87331489

IUPAC(7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)
SMILESCNC(=O)CCCCC[C@H](NC(=O)C[NH+]1Cc2ccccc2C1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H35N5O2.2C2HF3O2/c1-32-29(37)14-4-2-3-13-27(34-30(38)21-36-19-25-11-7-8-12-26(25)20-36)31-33-18-28(35-31)24-16-15-22-9-5-6-10-23(22)17-24;2*3-2(4,5)1(6)7/h5-12,15-18,27H,2-4,13-14,19-21H2,1H3,(H,32,37)(H,33,35)(H,34,38);2*(H,6,7)/t27-;;/m0../s1
InChIKeySVXCLSYECMAAAK-LPCSYZHESA-N
MW737.70 g/mol
LogP0.49
Rot. Bonds11

About (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)

(7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331489) has the molecular formula C35H37F6N5O6 and a molecular weight of 737.70 g/mol. Its IUPAC name is (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name(7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)
PubChem CID87331489
Molecular FormulaC35H37F6N5O6
Molecular Weight737.70 g/mol
Exact Mass737.26
IUPAC Name(7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)
SMILESCNC(=O)CCCCC[C@H](NC(=O)C[NH+]1Cc2ccccc2C1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H35N5O2.2C2HF3O2/c1-32-29(37)14-4-2-3-13-27(34-30(38)21-36-19-25-11-7-8-12-26(25)20-36)31-33-18-28(35-31)24-16-15-22-9-5-6-10-23(22)17-24;2*3-2(4,5)1(6)7/h5-12,15-18,27H,2-4,13-14,19-21H2,1H3,(H,32,37)(H,33,35)(H,34,38);2*(H,6,7)/t27-;;/m0../s1
InChIKeySVXCLSYECMAAAK-LPCSYZHESA-N
XLogP0.49
TPSA171.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.70
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)?
The IUPAC name of (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate) (CID 87331489) is (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate) is CNC(=O)CCCCC[C@H](NC(=O)C[NH+]1Cc2ccccc2C1)C1=NC=C(c2ccc3ccccc3c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)?
The InChIKey is SVXCLSYECMAAAK-LPCSYZHESA-N. The full InChI is InChI=1S/C31H35N5O2.2C2HF3O2/c1-32-29(37)14-4-2-3-13-27(34-30(38)21-36-19-25-11-7-8-12-26(25)20-36)31-33-18-28(35-31)24-16-15-22-9-5-6-10-23(22)17-24;2*3-2(4,5)1(6)7/h5-12,15-18,27H,2-4,13-14,19-21H2,1H3,(H,32,37)(H,33,35)(H,34,38);2*(H,6,7)/t27-;;/m0../s1.
What are the key properties of (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate)?
(7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 737.70 g/mol, XLogP of 0.49, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(2,3-dihydro-1H-isoindol-2-ium-2-yl)acetyl]amino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-1-ium-2-yl)heptanamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).