4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid

C28H48N2O13 — CID 101096938

IUPAC4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCCOC(=O)NCCCCCCNC(=O)OCCCCOC(=O)CCC(=O)OCCCCO
InChIInChI=1S/C28H48N2O13/c31-17-5-6-18-39-25(35)13-14-26(36)41-20-8-10-22-43-28(38)30-16-4-2-1-3-15-29-27(37)42-21-9-7-19-40-24(34)12-11-23(32)33/h31H,1-22H2,(H,29,37)(H,30,38)(H,32,33)
InChIKeyWGTWXEHHFPKVHZ-UHFFFAOYSA-N
MW620.69 g/mol
LogP2.61
Rot. Bonds27

About 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid

4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid (PubChem CID 101096938) has the molecular formula C28H48N2O13 and a molecular weight of 620.69 g/mol. Its IUPAC name is 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid
PubChem CID101096938
Molecular FormulaC28H48N2O13
Molecular Weight620.69 g/mol
Exact Mass620.32
IUPAC Name4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OCCCCOC(=O)NCCCCCCNC(=O)OCCCCOC(=O)CCC(=O)OCCCCO
InChIInChI=1S/C28H48N2O13/c31-17-5-6-18-39-25(35)13-14-26(36)41-20-8-10-22-43-28(38)30-16-4-2-1-3-15-29-27(37)42-21-9-7-19-40-24(34)12-11-23(32)33/h31H,1-22H2,(H,29,37)(H,30,38)(H,32,33)
InChIKeyWGTWXEHHFPKVHZ-UHFFFAOYSA-N
XLogP2.61
TPSA213.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-hydroxybutyl N-[4-(4-hydroxybutoxycarbonylamino)butyl]carbamate
CID 175946939
4-[3-(butylcarbamoyloxy)propoxy]-4-oxobutanoic acid
CID 18730715
6-(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 170252830
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174659334
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid (CID 101096938) is 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCCCOC(=O)NCCCCCCNC(=O)OCCCCOC(=O)CCC(=O)OCCCCO.
What is the InChIKey of 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid?
The InChIKey is WGTWXEHHFPKVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O13/c31-17-5-6-18-39-25(35)13-14-26(36)41-20-8-10-22-43-28(38)30-16-4-2-1-3-15-29-27(37)42-21-9-7-19-40-24(34)12-11-23(32)33/h31H,1-22H2,(H,29,37)(H,30,38)(H,32,33).
What are the key properties of 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid?
4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid has a molecular weight of 620.69 g/mol, XLogP of 2.61, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-[4-(4-hydroxybutoxy)-4-oxobutanoyl]oxybutoxycarbonylamino]hexylcarbamoyloxy]butoxy]-4-oxobutanoic acid is sourced from PubChem (CID 101096938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).