diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium

C26H33NO9P2V — CID 58651894

IUPACdiphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
SMILESCOc1ccc(CCC(=O)NC(Cc2ccc(OC(=O)OCCCCOC(C)=O)cc2)C(=O)OPP)cc1.[V]
InChIInChI=1S/C26H33NO9P2.V/c1-18(28)33-15-3-4-16-34-26(31)35-22-12-7-20(8-13-22)17-23(25(30)36-38-37)27-24(29)14-9-19-5-10-21(32-2)11-6-19;/h5-8,10-13,23,38H,3-4,9,14-17,37H2,1-2H3,(H,27,29);
InChIKeyGYWUFJZUIZEKCC-UHFFFAOYSA-N
MW616.44 g/mol
LogP4.14
Rot. Bonds15

About diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium

diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium (PubChem CID 58651894) has the molecular formula C26H33NO9P2V and a molecular weight of 616.44 g/mol. Its IUPAC name is diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium.

Molecular Properties

Compound Namediphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
PubChem CID58651894
Molecular FormulaC26H33NO9P2V
Molecular Weight616.44 g/mol
Exact Mass616.11
IUPAC Namediphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
SMILESCOc1ccc(CCC(=O)NC(Cc2ccc(OC(=O)OCCCCOC(C)=O)cc2)C(=O)OPP)cc1.[V]
InChIInChI=1S/C26H33NO9P2.V/c1-18(28)33-15-3-4-16-34-26(31)35-22-12-7-20(8-13-22)17-23(25(30)36-38-37)27-24(29)14-9-19-5-10-21(32-2)11-6-19;/h5-8,10-13,23,38H,3-4,9,14-17,37H2,1-2H3,(H,27,29);
InChIKeyGYWUFJZUIZEKCC-UHFFFAOYSA-N
XLogP4.14
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium with MolForge

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Related Compounds

ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
CID 159061553
acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium
CID 58651878
3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate
CID 58651899
hexyl 3-[4-[ethoxy(methyl)phosphoryl]oxyphenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 20657048
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743

Frequently Asked Questions

What is the IUPAC name of diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium?
The IUPAC name of diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium (CID 58651894) is diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium.
What is the SMILES notation for diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium?
The canonical SMILES for diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium is COc1ccc(CCC(=O)NC(Cc2ccc(OC(=O)OCCCCOC(C)=O)cc2)C(=O)OPP)cc1.[V].
What is the InChIKey of diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium?
The InChIKey is GYWUFJZUIZEKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO9P2.V/c1-18(28)33-15-3-4-16-34-26(31)35-22-12-7-20(8-13-22)17-23(25(30)36-38-37)27-24(29)14-9-19-5-10-21(32-2)11-6-19;/h5-8,10-13,23,38H,3-4,9,14-17,37H2,1-2H3,(H,27,29);.
What are the key properties of diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium?
diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium has a molecular weight of 616.44 g/mol, XLogP of 4.14, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium is sourced from PubChem (CID 58651894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).