4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid

C35H36N2O7 — CID 21073079

IUPAC4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(Oc2cc(O)ccc2N(Cc2ccc(-c3ccccc3)cc2)C(=O)CCC(=O)O)c1
InChIInChI=1S/C35H36N2O7/c1-35(2,3)44-34(42)36-22-25-8-7-11-29(20-25)43-31-21-28(38)16-17-30(31)37(32(39)18-19-33(40)41)23-24-12-14-27(15-13-24)26-9-5-4-6-10-26/h4-17,20-21,38H,18-19,22-23H2,1-3H3,(H,36,42)(H,40,41)
InChIKeyIZBZIRRFCOCLQT-UHFFFAOYSA-N
MW596.68 g/mol
LogP7.27
Rot. Bonds11

About 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid

4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 21073079) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid
PubChem CID21073079
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Name4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(Oc2cc(O)ccc2N(Cc2ccc(-c3ccccc3)cc2)C(=O)CCC(=O)O)c1
InChIInChI=1S/C35H36N2O7/c1-35(2,3)44-34(42)36-22-25-8-7-11-29(20-25)43-31-21-28(38)16-17-30(31)37(32(39)18-19-33(40)41)23-24-12-14-27(15-13-24)26-9-5-4-6-10-26/h4-17,20-21,38H,18-19,22-23H2,1-3H3,(H,36,42)(H,40,41)
InChIKeyIZBZIRRFCOCLQT-UHFFFAOYSA-N
XLogP7.27
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]acetate
CID 21072930
ethyl 4-[4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-(4-phenylbenzoyl)anilino]butanoate
CID 69352784
4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid
CID 69352843
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
CID 69352573
CID 69352573
tert-butyl N-[1-[3-[2-[[3-(4-hydroxyphenyl)phenyl]methylamino]-2-oxoethyl]phenyl]-2-methylpropan-2-yl]carbamate
CID 15983477

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid (CID 21073079) is 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NCc1cccc(Oc2cc(O)ccc2N(Cc2ccc(-c3ccccc3)cc2)C(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is IZBZIRRFCOCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-35(2,3)44-34(42)36-22-25-8-7-11-29(20-25)43-31-21-28(38)16-17-30(31)37(32(39)18-19-33(40)41)23-24-12-14-27(15-13-24)26-9-5-4-6-10-26/h4-17,20-21,38H,18-19,22-23H2,1-3H3,(H,36,42)(H,40,41).
What are the key properties of 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid?
4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 596.68 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-N-[(4-phenylphenyl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 21073079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).