zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide

C25H33NO4Zn — CID 146163780

IUPACzinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide
SMILESCCC[C@@](CCC(=O)OC)(C(=O)OC)[C@@H]([N-]c1ccccc1)c1ccccc1.[CH2-]C.[Zn+2]
InChIInChI=1S/C23H28NO4.C2H5.Zn/c1-4-16-23(22(26)28-3,17-15-20(25)27-2)21(18-11-7-5-8-12-18)24-19-13-9-6-10-14-19;1-2;/h5-14,21H,4,15-17H2,1-3H3;1H2,2H3;/q2*-1;+2/t21-,23-;;/m0../s1
InChIKeyDQVZTJUCWVFTTH-CPTHQKRGSA-N
MW476.93 g/mol
LogP6.18
Rot. Bonds10

About zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide

zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide (PubChem CID 146163780) has the molecular formula C25H33NO4Zn and a molecular weight of 476.93 g/mol. Its IUPAC name is zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide.

Molecular Properties

Compound Namezinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide
PubChem CID146163780
Molecular FormulaC25H33NO4Zn
Molecular Weight476.93 g/mol
Exact Mass475.17
IUPAC Namezinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide
SMILESCCC[C@@](CCC(=O)OC)(C(=O)OC)[C@@H]([N-]c1ccccc1)c1ccccc1.[CH2-]C.[Zn+2]
InChIInChI=1S/C23H28NO4.C2H5.Zn/c1-4-16-23(22(26)28-3,17-15-20(25)27-2)21(18-11-7-5-8-12-18)24-19-13-9-6-10-14-19;1-2;/h5-14,21H,4,15-17H2,1-3H3;1H2,2H3;/q2*-1;+2/t21-,23-;;/m0../s1
InChIKeyDQVZTJUCWVFTTH-CPTHQKRGSA-N
XLogP6.18
TPSA66.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.93
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,2-dimethyl-3-phenyl-3-(phenylamino)propanoate
CID 10891353
methyl (3S)-3-anilino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 102255571
methyl (3S)-3-anilino-3-(4-fluorophenyl)-2,2-dimethylpropanoate
CID 102255572
methyl (3R)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 135055626
Methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
dimethyl (2R,4S,5R)-1,5-diphenylpyrrolidine-2,4-dicarboxylate
CID 11279204
ethyl (3R)-3-anilino-2,2-dimethyl-3-phenylpropanoate
CID 92982613
methyl (3R,4S,4aS,8aS)-1-oxo-2,3-diphenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-4-carboxylate
CID 101520666
methyl (3S)-3-anilino-2,2-dimethyl-3-phenylpropanoate
CID 102255567
methyl (3S)-3-anilino-2,2-dimethyl-3-(4-methylphenyl)propanoate
CID 102255569
Dimethyl 1-methyl-2-phenyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 102279183
diethyl (2S)-1-butyl-2-propyl-2,4-dihydroquinoline-3,3-dicarboxylate
CID 102309912

Frequently Asked Questions

What is the IUPAC name of zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide?
The IUPAC name of zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide (CID 146163780) is zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide.
What is the SMILES notation for zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide?
The canonical SMILES for zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide is CCC[C@@](CCC(=O)OC)(C(=O)OC)[C@@H]([N-]c1ccccc1)c1ccccc1.[CH2-]C.[Zn+2].
What is the InChIKey of zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide?
The InChIKey is DQVZTJUCWVFTTH-CPTHQKRGSA-N. The full InChI is InChI=1S/C23H28NO4.C2H5.Zn/c1-4-16-23(22(26)28-3,17-15-20(25)27-2)21(18-11-7-5-8-12-18)24-19-13-9-6-10-14-19;1-2;/h5-14,21H,4,15-17H2,1-3H3;1H2,2H3;/q2*-1;+2/t21-,23-;;/m0../s1.
What are the key properties of zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide?
zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide has a molecular weight of 476.93 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethane;[(1S,2S)-5-methoxy-2-methoxycarbonyl-5-oxo-1-phenyl-2-propylpentyl]-phenylazanide is sourced from PubChem (CID 146163780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).