methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate

C21H27Cl2N3O4 — CID 23573212

IUPACmethyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)C(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C21H27Cl2N3O4/c1-13(2)5-18(20(27)29-3)25-19(21(28)30-4)9-17-10-24-12-26(17)11-14-6-15(22)8-16(23)7-14/h6-8,10,12-13,18-19,25H,5,9,11H2,1-4H3
InChIKeyQSPICMONMPPCGW-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.50
Rot. Bonds10

About methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate

methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate (PubChem CID 23573212) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
PubChem CID23573212
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC Namemethyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)C(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C21H27Cl2N3O4/c1-13(2)5-18(20(27)29-3)25-19(21(28)30-4)9-17-10-24-12-26(17)11-14-6-15(22)8-16(23)7-14/h6-8,10,12-13,18-19,25H,5,9,11H2,1-4H3
InChIKeyQSPICMONMPPCGW-UHFFFAOYSA-N
XLogP3.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate (CID 23573212) is methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate is COC(=O)C(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
The InChIKey is QSPICMONMPPCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O4/c1-13(2)5-18(20(27)29-3)25-19(21(28)30-4)9-17-10-24-12-26(17)11-14-6-15(22)8-16(23)7-14/h6-8,10,12-13,18-19,25H,5,9,11H2,1-4H3.
What are the key properties of methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate?
methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate has a molecular weight of 456.37 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 23573212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).