[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine

C42H60I4N2O11V — CID 165099621

IUPAC[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
SMILESCC(=O)NC(CCc1ccccc1)(COC(C)=O)COC(C)=O.CCCCCCCC(=O)c1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1.II.I[V]I
InChIInChI=1S/C25H37NO6.C17H23NO5.I2.2HI.V/c1-5-6-7-8-9-10-24(30)23-13-11-22(12-14-23)15-16-25(26-19(2)27,17-31-20(3)28)18-32-21(4)29;1-13(19)18-17(11-22-14(2)20,12-23-15(3)21)10-9-16-7-5-4-6-8-16;1-2;;;/h11-14H,5-10,15-18H2,1-4H3,(H,26,27);4-8H,9-12H2,1-3H3,(H,18,19);;2*1H;/q;;;;;+2/p-2
InChIKeyYCJLQAMEHHIRQU-UHFFFAOYSA-L
MW1327.50 g/mol
LogP9.32
Rot. Bonds23

About [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine

[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine (PubChem CID 165099621) has the molecular formula C42H60I4N2O11V and a molecular weight of 1327.50 g/mol. Its IUPAC name is [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine.

Molecular Properties

Compound Name[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
PubChem CID165099621
Molecular FormulaC42H60I4N2O11V
Molecular Weight1327.50 g/mol
Exact Mass1326.98
IUPAC Name[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine
SMILESCC(=O)NC(CCc1ccccc1)(COC(C)=O)COC(C)=O.CCCCCCCC(=O)c1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1.II.I[V]I
InChIInChI=1S/C25H37NO6.C17H23NO5.I2.2HI.V/c1-5-6-7-8-9-10-24(30)23-13-11-22(12-14-23)15-16-25(26-19(2)27,17-31-20(3)28)18-32-21(4)29;1-13(19)18-17(11-22-14(2)20,12-23-15(3)21)10-9-16-7-5-4-6-8-16;1-2;;;/h11-14H,5-10,15-18H2,1-4H3,(H,26,27);4-8H,9-12H2,1-3H3,(H,18,19);;2*1H;/q;;;;;+2/p-2
InChIKeyYCJLQAMEHHIRQU-UHFFFAOYSA-L
XLogP9.32
TPSA180.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.50
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-acetamido-2-(acetyloxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] acetate;N-[1-hydroxy-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 160568930
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
[2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;deuterium monohydride;methane
CID 163611538
N-[1-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-(5-phenylpentanoyl)phenyl]butan-2-yl]acetamide
CID 15516680
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
1-(4-propylphenyl)decan-1-one
CID 65449493
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206
[2-acetamido-2-[ethoxy(hydroxy)methyl]-4-(4-octylphenyl)butyl] acetate
CID 130372996
1-phenylheptadecan-1-one
CID 577626
[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
CID 102156455
bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(4-oxopentanoyl)phenoxy]phenyl]pentan-3-yl]acetamide
CID 158827851

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine?
The IUPAC name of [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine (CID 165099621) is [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine.
What is the SMILES notation for [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine?
The canonical SMILES for [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine is CC(=O)NC(CCc1ccccc1)(COC(C)=O)COC(C)=O.CCCCCCCC(=O)c1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1.II.I[V]I.
What is the InChIKey of [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine?
The InChIKey is YCJLQAMEHHIRQU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H37NO6.C17H23NO5.I2.2HI.V/c1-5-6-7-8-9-10-24(30)23-13-11-22(12-14-23)15-16-25(26-19(2)27,17-31-20(3)28)18-32-21(4)29;1-13(19)18-17(11-22-14(2)20,12-23-15(3)21)10-9-16-7-5-4-6-8-16;1-2;;;/h11-14H,5-10,15-18H2,1-4H3,(H,26,27);4-8H,9-12H2,1-3H3,(H,18,19);;2*1H;/q;;;;;+2/p-2.
What are the key properties of [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine?
[2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine has a molecular weight of 1327.50 g/mol, XLogP of 9.32, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(acetyloxymethyl)-4-(4-octanoylphenyl)butyl] acetate;[2-acetamido-2-(acetyloxymethyl)-4-phenylbutyl] acetate;diiodovanadium;molecular iodine is sourced from PubChem (CID 165099621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).