[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate

C26H46N2O5S — CID 87899503

IUPAC[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate
SMILESCCCCCCCCCCC=C=CCC(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C26H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)33-21-26(2,3)24(31)25(32)28-18-17-22(29)27-19-20-34/h13,15,24,31,34H,4-12,16-21H2,1-3H3,(H,27,29)(H,28,32)/t14?,24-/m1/s1
InChIKeyVEYZIAWZLVWXHV-PYFQUHSISA-N
MW498.73 g/mol
LogP4.10
Rot. Bonds20

About [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate

[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate (PubChem CID 87899503) has the molecular formula C26H46N2O5S and a molecular weight of 498.73 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate
PubChem CID87899503
Molecular FormulaC26H46N2O5S
Molecular Weight498.73 g/mol
Exact Mass498.31
IUPAC Name[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate
SMILESCCCCCCCCCCC=C=CCC(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C26H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)33-21-26(2,3)24(31)25(32)28-18-17-22(29)27-19-20-34/h13,15,24,31,34H,4-12,16-21H2,1-3H3,(H,27,29)(H,28,32)/t14?,24-/m1/s1
InChIKeyVEYZIAWZLVWXHV-PYFQUHSISA-N
XLogP4.10
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.73
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hepta-3,4-dienoate
CID 87899445
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] trideca-3,4-dienethioate
CID 10412451
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
CID 89127876
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
N-(2-sulfanylethyl)octanamide
CID 521749
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid
CID 173345461
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[[(2S)-2-sulfanyloctanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 176730581
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate (CID 87899503) is [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate is CCCCCCCCCCC=C=CCC(=O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate?
The InChIKey is VEYZIAWZLVWXHV-PYFQUHSISA-N. The full InChI is InChI=1S/C26H46N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(30)33-21-26(2,3)24(31)25(32)28-18-17-22(29)27-19-20-34/h13,15,24,31,34H,4-12,16-21H2,1-3H3,(H,27,29)(H,28,32)/t14?,24-/m1/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate?
[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate has a molecular weight of 498.73 g/mol, XLogP of 4.10, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] pentadeca-3,4-dienoate is sourced from PubChem (CID 87899503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).