methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate

C31H56N6O12 — CID 168852447

IUPACmethyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate
SMILESCCC(=O)NCCOCCC(=O)NCCOCCC(=O)NCC(CNC(=O)CCOCCNC(=O)CCOCCNC(=O)CC)C(=O)OC
InChIInChI=1S/C31H56N6O12/c1-4-25(38)32-10-18-46-14-6-27(40)34-12-20-48-16-8-29(42)36-22-24(31(44)45-3)23-37-30(43)9-17-49-21-13-35-28(41)7-15-47-19-11-33-26(39)5-2/h24H,4-23H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,37,43)
InChIKeyULBSMENCJLRXQQ-UHFFFAOYSA-N
MW704.82 g/mol
LogP-2.08
Rot. Bonds31

About methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate

methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate (PubChem CID 168852447) has the molecular formula C31H56N6O12 and a molecular weight of 704.82 g/mol. Its IUPAC name is methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate
PubChem CID168852447
Molecular FormulaC31H56N6O12
Molecular Weight704.82 g/mol
Exact Mass704.40
IUPAC Namemethyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate
SMILESCCC(=O)NCCOCCC(=O)NCCOCCC(=O)NCC(CNC(=O)CCOCCNC(=O)CCOCCNC(=O)CC)C(=O)OC
InChIInChI=1S/C31H56N6O12/c1-4-25(38)32-10-18-46-14-6-27(40)34-12-20-48-16-8-29(42)36-22-24(31(44)45-3)23-37-30(43)9-17-49-21-13-35-28(41)7-15-47-19-11-33-26(39)5-2/h24H,4-23H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,37,43)
InChIKeyULBSMENCJLRXQQ-UHFFFAOYSA-N
XLogP-2.08
TPSA237.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate with MolForge

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Related Compounds

N-methyl-3-[2-[2-(propanoylamino)ethoxy]ethoxy]propanamide
CID 163393368
N-[2-(3-oxobutoxy)ethyl]propanamide
CID 170259518
N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 167513156
N-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethyl]propanamide
CID 118258329
N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 122664379
N-[2-[3-[2-[3-[[2-[[3-[2-[3-[2-(hexadecanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]-3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropoxy]ethylamino]-3-oxopropoxy]ethyl]hexadecanamide
CID 170122633
methyl 4-[2-[2-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 175294176
ethane;N-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethyl]butanamide
CID 166081207
molecular hydrogen;N-(2-propoxyethyl)propanamide
CID 170639851
N-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 166555863

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate?
The IUPAC name of methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate (CID 168852447) is methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate is CCC(=O)NCCOCCC(=O)NCCOCCC(=O)NCC(CNC(=O)CCOCCNC(=O)CCOCCNC(=O)CC)C(=O)OC.
What is the InChIKey of methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate?
The InChIKey is ULBSMENCJLRXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N6O12/c1-4-25(38)32-10-18-46-14-6-27(40)34-12-20-48-16-8-29(42)36-22-24(31(44)45-3)23-37-30(43)9-17-49-21-13-35-28(41)7-15-47-19-11-33-26(39)5-2/h24H,4-23H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,37,43).
What are the key properties of methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate?
methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate has a molecular weight of 704.82 g/mol, XLogP of -2.08, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]-2-[[3-[2-[3-[2-(propanoylamino)ethoxy]propanoylamino]ethoxy]propanoylamino]methyl]propanoate is sourced from PubChem (CID 168852447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).