[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate

C36H69N3O9 — CID 11498493

IUPAC[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
SMILESCCCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C36H69N3O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-28(26(5)32(43)25(4)23-40)47-29(42)22-37-33(44)31(27(6)41)38-34(45)30(24(2)3)39-35(46)48-36(7,8)9/h24-28,30-32,40-41,43H,10-23H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)/t25-,26-,27+,28+,30-,31-,32-/m0/s1
InChIKeyCCOIZIRNRCUERJ-PFVQCPIUSA-N
MW687.96 g/mol
LogP4.76
Rot. Bonds25

About [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate

[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate (PubChem CID 11498493) has the molecular formula C36H69N3O9 and a molecular weight of 687.96 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
PubChem CID11498493
Molecular FormulaC36H69N3O9
Molecular Weight687.96 g/mol
Exact Mass687.50
IUPAC Name[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate
SMILESCCCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C36H69N3O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-28(26(5)32(43)25(4)23-40)47-29(42)22-37-33(44)31(27(6)41)38-34(45)30(24(2)3)39-35(46)48-36(7,8)9/h24-28,30-32,40-41,43H,10-23H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)/t25-,26-,27+,28+,30-,31-,32-/m0/s1
InChIKeyCCOIZIRNRCUERJ-PFVQCPIUSA-N
XLogP4.76
TPSA183.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.96
LogP ≤ 54.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
The IUPAC name of [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate (CID 11498493) is [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
The canonical SMILES for [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate is CCCCCCCCCCCCC[C@@H](OC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O)[C@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
The InChIKey is CCOIZIRNRCUERJ-PFVQCPIUSA-N. The full InChI is InChI=1S/C36H69N3O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-28(26(5)32(43)25(4)23-40)47-29(42)22-37-33(44)31(27(6)41)38-34(45)30(24(2)3)39-35(46)48-36(7,8)9/h24-28,30-32,40-41,43H,10-23H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)/t25-,26-,27+,28+,30-,31-,32-/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate?
[(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate has a molecular weight of 687.96 g/mol, XLogP of 4.76, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-1,3-dihydroxy-2,4-dimethyloctadecan-5-yl] 2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]acetate is sourced from PubChem (CID 11498493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).