[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate

C17H37IN2O7P- — CID 163829694

IUPAC[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate
SMILESCC[I-]C(C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(NC)C(C)O
InChIInChI=1S/C17H37IN2O7P/c1-7-18-12(2)8-9-20-16(23)15(22)17(4,5)11-27-28(24,25)26-10-14(19-6)13(3)21/h12-15,19,21-22H,7-11H2,1-6H3,(H,20,23)(H,24,25)/q-1
InChIKeyOTFVARDUFRJSFK-UHFFFAOYSA-N
MW539.37 g/mol
LogP-2.52
Rot. Bonds15

About [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate

[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate (PubChem CID 163829694) has the molecular formula C17H37IN2O7P- and a molecular weight of 539.37 g/mol. Its IUPAC name is [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate.

Molecular Properties

Compound Name[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate
PubChem CID163829694
Molecular FormulaC17H37IN2O7P-
Molecular Weight539.37 g/mol
Exact Mass539.14
IUPAC Name[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate
SMILESCC[I-]C(C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(NC)C(C)O
InChIInChI=1S/C17H37IN2O7P/c1-7-18-12(2)8-9-20-16(23)15(22)17(4,5)11-27-28(24,25)26-10-14(19-6)13(3)21/h12-15,19,21-22H,7-11H2,1-6H3,(H,20,23)(H,24,25)/q-1
InChIKeyOTFVARDUFRJSFK-UHFFFAOYSA-N
XLogP-2.52
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate with MolForge

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Related Compounds

[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 142463808
ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 163384907
[(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
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate?
The IUPAC name of [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate (CID 163829694) is [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate.
What is the SMILES notation for [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate?
The canonical SMILES for [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate is CC[I-]C(C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(NC)C(C)O.
What is the InChIKey of [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate?
The InChIKey is OTFVARDUFRJSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37IN2O7P/c1-7-18-12(2)8-9-20-16(23)15(22)17(4,5)11-27-28(24,25)26-10-14(19-6)13(3)21/h12-15,19,21-22H,7-11H2,1-6H3,(H,20,23)(H,24,25)/q-1.
What are the key properties of [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate?
[4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate has a molecular weight of 539.37 g/mol, XLogP of -2.52, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyliodanuidylbutylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] [3-hydroxy-2-(methylamino)butyl] hydrogen phosphate is sourced from PubChem (CID 163829694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).