tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate

C33H34N2O5 — CID 22171568

IUPACtert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C=O)c(Oc3ccccc3)c2)cc1)CC(O)c1cccnc1
InChIInChI=1S/C33H34N2O5/c1-33(2,3)40-32(38)35(22-30(37)27-8-7-18-34-21-27)19-17-24-11-13-25(14-12-24)26-15-16-28(23-36)31(20-26)39-29-9-5-4-6-10-29/h4-16,18,20-21,23,30,37H,17,19,22H2,1-3H3
InChIKeyWANAYLWOYZJVNJ-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.87
Rot. Bonds10

About tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate

tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate (PubChem CID 22171568) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
PubChem CID22171568
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Nametert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C=O)c(Oc3ccccc3)c2)cc1)CC(O)c1cccnc1
InChIInChI=1S/C33H34N2O5/c1-33(2,3)40-32(38)35(22-30(37)27-8-7-18-34-21-27)19-17-24-11-13-25(14-12-24)26-15-16-28(23-36)31(20-26)39-29-9-5-4-6-10-29/h4-16,18,20-21,23,30,37H,17,19,22H2,1-3H3
InChIKeyWANAYLWOYZJVNJ-UHFFFAOYSA-N
XLogP6.87
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid
CID 69102980
tert-butyl N-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273
4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 67098080
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 86598960
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-[4-(naphthalen-2-ylmethyl)-1,3-thiazol-2-yl]phenyl]sulfonylamino]phenyl]ethyl]carbamate
CID 101066008
2-[4-[3-cyclohexyloxy-4-[2-(methanesulfonamido)-2-oxoethyl]phenyl]phenyl]ethyl-[(2S)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid
CID 69102925
methyl 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-thiophen-2-ylbenzoate
CID 69103883
2-(4-bromophenyl)ethyl-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamic acid
CID 69102888
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
tert-butyl N-[2-[4-[3-cyclohexyloxy-4-(2-hydroxyethylsulfonylcarbamoyl)phenyl]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
CID 91456200
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-N-[2-[4-[[4-(4-octyl-1,3-thiazol-2-yl)phenyl]sulfonylamino]phenyl]ethyl]carbamate
CID 101066003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate (CID 22171568) is tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccc(-c2ccc(C=O)c(Oc3ccccc3)c2)cc1)CC(O)c1cccnc1.
What is the InChIKey of tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate?
The InChIKey is WANAYLWOYZJVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-33(2,3)40-32(38)35(22-30(37)27-8-7-18-34-21-27)19-17-24-11-13-25(14-12-24)26-15-16-28(23-36)31(20-26)39-29-9-5-4-6-10-29/h4-16,18,20-21,23,30,37H,17,19,22H2,1-3H3.
What are the key properties of tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate?
tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate has a molecular weight of 538.64 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 22171568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).