methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate

C21H30N4O8 — CID 118928031

IUPACmethyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C21H30N4O8/c1-33-21(32)5-3-2-4-17(28)22-9-18(29)23-10-19(30)24-11-20(31)25-16-7-14(12-26)6-15(8-16)13-27/h6-8,26-27H,2-5,9-13H2,1H3,(H,22,28)(H,23,29)(H,24,30)(H,25,31)
InChIKeyCMLLBZHURRTEOR-UHFFFAOYSA-N
MW466.49 g/mol
LogP-1.31
Rot. Bonds14

About methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate

methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate (PubChem CID 118928031) has the molecular formula C21H30N4O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
PubChem CID118928031
Molecular FormulaC21H30N4O8
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Namemethyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cc(CO)cc(CO)c1
InChIInChI=1S/C21H30N4O8/c1-33-21(32)5-3-2-4-17(28)22-9-18(29)23-10-19(30)24-11-20(31)25-16-7-14(12-26)6-15(8-16)13-27/h6-8,26-27H,2-5,9-13H2,1H3,(H,22,28)(H,23,29)(H,24,30)(H,25,31)
InChIKeyCMLLBZHURRTEOR-UHFFFAOYSA-N
XLogP-1.31
TPSA183.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate with MolForge

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Related Compounds

methyl 6-[[(2S)-1-[[(2R)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 118928103
methyl 6-[[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxopropan-2-yl]carbamoylamino]-6-oxohexanoate
CID 130333043
methyl 6-[[(2S,5R)-6-[3-(chloromethyl)-5-(hydroxymethyl)anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
CID 158182511
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 6-oxo-6-(2-oxopropylamino)hexanoate
CID 166976916
methyl 2-[[6-[(2-methoxy-2-oxoethyl)amino]-6-oxohexanoyl]amino]acetate
CID 3243567
methyl 5-[[2-(methylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 10798751
methyl 4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388718
N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-4-(methylamino)butanamide;hydrochloride
CID 119820020
methyl 6-[[2-[(3,5-dimethylbenzoyl)amino]acetyl]amino]hexanoate
CID 31840736
N-[2-(4-methoxyanilino)-2-oxoethyl]nonanamide
CID 5172800

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
The IUPAC name of methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate (CID 118928031) is methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
The canonical SMILES for methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate is COC(=O)CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cc(CO)cc(CO)c1.
What is the InChIKey of methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
The InChIKey is CMLLBZHURRTEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O8/c1-33-21(32)5-3-2-4-17(28)22-9-18(29)23-10-19(30)24-11-20(31)25-16-7-14(12-26)6-15(8-16)13-27/h6-8,26-27H,2-5,9-13H2,1H3,(H,22,28)(H,23,29)(H,24,30)(H,25,31).
What are the key properties of methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate?
methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate has a molecular weight of 466.49 g/mol, XLogP of -1.31, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[[2-[[2-[3,5-bis(hydroxymethyl)anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate is sourced from PubChem (CID 118928031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).