4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid

C42H72N2O14 — CID 89060282

IUPAC4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid
SMILESCC(=O)OCC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC(=O)O
InChIInChI=1S/C42H72N2O14/c1-27(14-10-11-15-28(2)17-13-19-30(4)21-23-38(51)52)16-12-18-29(3)20-22-37(50)43-24-25-44-42(53)41(58-35(9)49)40(57-34(8)48)39(56-33(7)47)36(55-32(6)46)26-54-31(5)45/h27-30,36,39-41H,10-26H2,1-9H3,(H,43,50)(H,44,53)(H,51,52)/t27?,28?,29?,30?,36?,39-,40+,41-/m1/s1
InChIKeyWDISUIKIVLXNMM-GHYCTVAASA-N
MW829.04 g/mol
LogP5.60
Rot. Bonds32

About 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid

4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid (PubChem CID 89060282) has the molecular formula C42H72N2O14 and a molecular weight of 829.04 g/mol. Its IUPAC name is 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid.

Molecular Properties

Compound Name4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid
PubChem CID89060282
Molecular FormulaC42H72N2O14
Molecular Weight829.04 g/mol
Exact Mass828.50
IUPAC Name4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid
SMILESCC(=O)OCC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC(=O)O
InChIInChI=1S/C42H72N2O14/c1-27(14-10-11-15-28(2)17-13-19-30(4)21-23-38(51)52)16-12-18-29(3)20-22-37(50)43-24-25-44-42(53)41(58-35(9)49)40(57-34(8)48)39(56-33(7)47)36(55-32(6)46)26-54-31(5)45/h27-30,36,39-41H,10-26H2,1-9H3,(H,43,50)(H,44,53)(H,51,52)/t27?,28?,29?,30?,36?,39-,40+,41-/m1/s1
InChIKeyWDISUIKIVLXNMM-GHYCTVAASA-N
XLogP5.60
TPSA227.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid
CID 89060279
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
CID 90908891
CID 90908891
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-[[18-[[8-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]-7-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]methyl]octyl]amino]-18-oxooctadecyl]amino]-6-oxohexyl] acetate
CID 89060296
methyl (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]butanoate
CID 25227982
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
4-oxo-4-[2-[[(2R,3S,4R)-2,3,4,6-tetraacetyloxyhexanoyl]amino]ethyl-[2-[[(3R,5S)-3,5,6-triacetyloxyhexanoyl]amino]ethyl]amino]butanoic acid
CID 89190216
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-(cyclohexylamino)-6-oxohexyl] acetate
CID 11488665
[(2R)-2,3,4,5-tetraacetyloxy-6-[(12-chloro-12-oxododecanoyl)amino]hexyl] acetate
CID 147868255
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388

Frequently Asked Questions

What is the IUPAC name of 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid?
The IUPAC name of 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid (CID 89060282) is 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid.
What is the SMILES notation for 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid?
The canonical SMILES for 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid is CC(=O)OCC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCNC(=O)CCC(C)CCCC(C)CCCCC(C)CCCC(C)CCC(=O)O.
What is the InChIKey of 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid?
The InChIKey is WDISUIKIVLXNMM-GHYCTVAASA-N. The full InChI is InChI=1S/C42H72N2O14/c1-27(14-10-11-15-28(2)17-13-19-30(4)21-23-38(51)52)16-12-18-29(3)20-22-37(50)43-24-25-44-42(53)41(58-35(9)49)40(57-34(8)48)39(56-33(7)47)36(55-32(6)46)26-54-31(5)45/h27-30,36,39-41H,10-26H2,1-9H3,(H,43,50)(H,44,53)(H,51,52)/t27?,28?,29?,30?,36?,39-,40+,41-/m1/s1.
What are the key properties of 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid?
4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid has a molecular weight of 829.04 g/mol, XLogP of 5.60, 32 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,13,17-tetramethyl-20-oxo-20-[2-[[(2R,3S,4R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]icosanoic acid is sourced from PubChem (CID 89060282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).