2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid

C40H42ClN4O10P — CID 166142552

IUPAC2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid
SMILESCOc1ccc(C(=O)N2CCC(N3CCN(C(=O)NC(C(=O)O)c4ccc(P(=O)(OCc5ccccc5)OCc5ccccc5)cc4)C3=O)CC2)c(Cl)c1OC
InChIInChI=1S/C40H42ClN4O10P/c1-52-33-18-17-32(34(41)36(33)53-2)37(46)43-21-19-30(20-22-43)44-23-24-45(40(44)50)39(49)42-35(38(47)48)29-13-15-31(16-14-29)56(51,54-25-27-9-5-3-6-10-27)55-26-28-11-7-4-8-12-28/h3-18,30,35H,19-26H2,1-2H3,(H,42,49)(H,47,48)
InChIKeyZSLYSPNXBFDWRF-UHFFFAOYSA-N
MW805.22 g/mol
LogP6.49
Rot. Bonds14

About 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid

2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid (PubChem CID 166142552) has the molecular formula C40H42ClN4O10P and a molecular weight of 805.22 g/mol. Its IUPAC name is 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid
PubChem CID166142552
Molecular FormulaC40H42ClN4O10P
Molecular Weight805.22 g/mol
Exact Mass804.23
IUPAC Name2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid
SMILESCOc1ccc(C(=O)N2CCC(N3CCN(C(=O)NC(C(=O)O)c4ccc(P(=O)(OCc5ccccc5)OCc5ccccc5)cc4)C3=O)CC2)c(Cl)c1OC
InChIInChI=1S/C40H42ClN4O10P/c1-52-33-18-17-32(34(41)36(33)53-2)37(46)43-21-19-30(20-22-43)44-23-24-45(40(44)50)39(49)42-35(38(47)48)29-13-15-31(16-14-29)56(51,54-25-27-9-5-3-6-10-27)55-26-28-11-7-4-8-12-28/h3-18,30,35H,19-26H2,1-2H3,(H,42,49)(H,47,48)
InChIKeyZSLYSPNXBFDWRF-UHFFFAOYSA-N
XLogP6.49
TPSA164.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.22
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid?
The IUPAC name of 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid (CID 166142552) is 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid is COc1ccc(C(=O)N2CCC(N3CCN(C(=O)NC(C(=O)O)c4ccc(P(=O)(OCc5ccccc5)OCc5ccccc5)cc4)C3=O)CC2)c(Cl)c1OC.
What is the InChIKey of 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid?
The InChIKey is ZSLYSPNXBFDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN4O10P/c1-52-33-18-17-32(34(41)36(33)53-2)37(46)43-21-19-30(20-22-43)44-23-24-45(40(44)50)39(49)42-35(38(47)48)29-13-15-31(16-14-29)56(51,54-25-27-9-5-3-6-10-27)55-26-28-11-7-4-8-12-28/h3-18,30,35H,19-26H2,1-2H3,(H,42,49)(H,47,48).
What are the key properties of 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid?
2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid has a molecular weight of 805.22 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(phenylmethoxy)phosphorylphenyl]-2-[[3-[1-(2-chloro-3,4-dimethoxybenzoyl)piperidin-4-yl]-2-oxoimidazolidine-1-carbonyl]amino]acetic acid is sourced from PubChem (CID 166142552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).