[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate

C19H38N2O13P2 — CID 59125224

IUPAC[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
SMILESCC(C)(COP(=O)(O)O)C(O)C(=O)NCCCC(=O)CCCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C19H38N2O13P2/c1-18(2,11-33-35(27,28)29)14(23)16(25)20-9-5-7-13(22)8-6-10-21-17(26)15(24)19(3,4)12-34-36(30,31)32/h14-15,23-24H,5-12H2,1-4H3,(H,20,25)(H,21,26)(H2,27,28,29)(H2,30,31,32)
InChIKeyFZHPIRGZLMXFAH-UHFFFAOYSA-N
MW564.46 g/mol
LogP-0.66
Rot. Bonds18

About [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate

[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate (PubChem CID 59125224) has the molecular formula C19H38N2O13P2 and a molecular weight of 564.46 g/mol. Its IUPAC name is [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
PubChem CID59125224
Molecular FormulaC19H38N2O13P2
Molecular Weight564.46 g/mol
Exact Mass564.18
IUPAC Name[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
SMILESCC(C)(COP(=O)(O)O)C(O)C(=O)NCCCC(=O)CCCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C19H38N2O13P2/c1-18(2,11-33-35(27,28)29)14(23)16(25)20-9-5-7-13(22)8-6-10-21-17(26)15(24)19(3,4)12-34-36(30,31)32/h14-15,23-24H,5-12H2,1-4H3,(H,20,25)(H,21,26)(H2,27,28,29)(H2,30,31,32)
InChIKeyFZHPIRGZLMXFAH-UHFFFAOYSA-N
XLogP-0.66
TPSA249.25 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.46
LogP ≤ 5-0.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate with MolForge

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Related Compounds

[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233
[(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
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
CID 156904733
[3-hydroxy-4-[[3-[2-[(3E)-3-methoxyiminobutyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 129099257
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
4-[[4-(3,3-dimethylbutanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]butanoic acid
CID 13367346
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate (CID 59125224) is [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate is CC(C)(COP(=O)(O)O)C(O)C(=O)NCCCC(=O)CCCNC(=O)C(O)C(C)(C)COP(=O)(O)O.
What is the InChIKey of [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate?
The InChIKey is FZHPIRGZLMXFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O13P2/c1-18(2,11-33-35(27,28)29)14(23)16(25)20-9-5-7-13(22)8-6-10-21-17(26)15(24)19(3,4)12-34-36(30,31)32/h14-15,23-24H,5-12H2,1-4H3,(H,20,25)(H,21,26)(H2,27,28,29)(H2,30,31,32).
What are the key properties of [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate?
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate has a molecular weight of 564.46 g/mol, XLogP of -0.66, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate is sourced from PubChem (CID 59125224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).