methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid

C27H30F3N3O6 — CID 171928720

IUPACmethyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(=O)OC)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O4.C2HF3O2/c1-3-20(29)11-5-4-6-12-21(28-24(30)25(31)32-2)23-26-16-22(27-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,26,27)(H,28,30);(H,6,7)/t21-;/m0./s1
InChIKeyQVMNLOMKXSZZDK-BOXHHOBZSA-N
MW549.55 g/mol
LogP5.12
Rot. Bonds10

About methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid

methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid (PubChem CID 171928720) has the molecular formula C27H30F3N3O6 and a molecular weight of 549.55 g/mol. Its IUPAC name is methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
PubChem CID171928720
Molecular FormulaC27H30F3N3O6
Molecular Weight549.55 g/mol
Exact Mass549.21
IUPAC Namemethyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
SMILESCCC(=O)CCCCC[C@H](NC(=O)C(=O)OC)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O4.C2HF3O2/c1-3-20(29)11-5-4-6-12-21(28-24(30)25(31)32-2)23-26-16-22(27-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,26,27)(H,28,30);(H,6,7)/t21-;/m0./s1
InChIKeyQVMNLOMKXSZZDK-BOXHHOBZSA-N
XLogP5.12
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]urea;2,2,2-trifluoroacetic acid
CID 171928698
1-methyl-N-[(1R)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928322
2-(2,2-dimethylhydrazinyl)-2-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]propanamide
CID 141254987
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxo-N-(1,3-thiazol-2-ylmethyl)decanamide;2,2,2-trifluoroacetic acid
CID 23658272
N-(1-methylpiperidin-4-yl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-8-oxodecanamide;bis(2,2,2-trifluoroacetic acid)
CID 171930595
2-(5-naphthalen-2-yl-1H-imidazol-2-yl)-1-(4-phenylpiperazin-1-yl)decane-1,8-dione;bis(2,2,2-trifluoroacetic acid)
CID 171926917
(3R)-1-methyl-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxooctyl]pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928604
(7S)-N-hydroxy-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide;2,2,2-trifluoroacetic acid
CID 171922959
2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid
CID 171932643
4-methyl-N-[(1S)-7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]thiadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171930193
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]acetamide
CID 87331607
benzyl N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-oxononyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid (CID 171928720) is methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid is CCC(=O)CCCCC[C@H](NC(=O)C(=O)OC)c1ncc(-c2ccc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is QVMNLOMKXSZZDK-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H29N3O4.C2HF3O2/c1-3-20(29)11-5-4-6-12-21(28-24(30)25(31)32-2)23-26-16-22(27-23)19-14-13-17-9-7-8-10-18(17)15-19;3-2(4,5)1(6)7/h7-10,13-16,21H,3-6,11-12H2,1-2H3,(H,26,27)(H,28,30);(H,6,7)/t21-;/m0./s1.
What are the key properties of methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?
methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 549.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxononyl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171928720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).