methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate

C23H34FN3O6 — CID 155707388

IUPACmethyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
SMILESCOC(=O)CCCCCc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C23H34FN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5-7,9,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)
InChIKeyQUFKOLLRJNPJKP-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.20
Rot. Bonds12

About methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate

methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate (PubChem CID 155707388) has the molecular formula C23H34FN3O6 and a molecular weight of 467.54 g/mol. Its IUPAC name is methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
PubChem CID155707388
Molecular FormulaC23H34FN3O6
Molecular Weight467.54 g/mol
Exact Mass467.24
IUPAC Namemethyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate
SMILESCOC(=O)CCCCCc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C23H34FN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5-7,9,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31)
InChIKeyQUFKOLLRJNPJKP-UHFFFAOYSA-N
XLogP3.20
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-chlorophenyl]hexanoate
CID 155189176
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hex-5-ynoate
CID 155706727
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
methyl 6-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-fluorophenyl]hex-5-ynoate
CID 155189035
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
tert-butyl N-[(2S)-1-[2-(4-amino-4-oxobutyl)anilino]-1-oxopropan-2-yl]carbamate
CID 57223733
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
6-[2-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]hexanoic acid
CID 155189663
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate?
The IUPAC name of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate (CID 155707388) is methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate.
What is the SMILES notation for methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate?
The canonical SMILES for methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate is COC(=O)CCCCCc1cccc(NC(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate?
The InChIKey is QUFKOLLRJNPJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O6/c1-23(2,3)33-22(31)27-17(13-14-18(25)28)21(30)26-16-11-8-10-15(20(16)24)9-6-5-7-12-19(29)32-4/h8,10-11,17H,5-7,9,12-14H2,1-4H3,(H2,25,28)(H,26,30)(H,27,31).
What are the key properties of methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate?
methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate has a molecular weight of 467.54 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-2-fluorophenyl]hexanoate is sourced from PubChem (CID 155707388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).