tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate

C26H33BrN4O3 — CID 118499004

IUPACtert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
SMILESCCCC(C[C@@H](c1nnn(Cc2ccc(OC)cc2)n1)c1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C26H33BrN4O3/c1-6-9-19(25(32)34-26(2,3)4)16-22(21-10-7-8-11-23(21)27)24-28-30-31(29-24)17-18-12-14-20(33-5)15-13-18/h7-8,10-15,19,22H,6,9,16-17H2,1-5H3/t19?,22-/m1/s1
InChIKeyZPJQIPPIOABXAM-AVKWCDSFSA-N
MW529.48 g/mol
LogP5.77
Rot. Bonds10

About tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate

tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate (PubChem CID 118499004) has the molecular formula C26H33BrN4O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
PubChem CID118499004
Molecular FormulaC26H33BrN4O3
Molecular Weight529.48 g/mol
Exact Mass528.17
IUPAC Nametert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
SMILESCCCC(C[C@@H](c1nnn(Cc2ccc(OC)cc2)n1)c1ccccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C26H33BrN4O3/c1-6-9-19(25(32)34-26(2,3)4)16-22(21-10-7-8-11-23(21)27)24-28-30-31(29-24)17-18-12-14-20(33-5)15-13-18/h7-8,10-15,19,22H,6,9,16-17H2,1-5H3/t19?,22-/m1/s1
InChIKeyZPJQIPPIOABXAM-AVKWCDSFSA-N
XLogP5.77
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate with MolForge

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Related Compounds

tert-butyl 2-[(1S)-2-(4-bromo-3-fluorophenyl)-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]-4-methylpentanoate
CID 129240175
tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
CID 118499999
tert-butyl N-[1-[2-(2-hydroxyethyl)tetrazol-5-yl]-2-(4-methoxyphenyl)ethyl]carbamate
CID 175114027
1-bromo-3-methylbenzene;tert-butyl 2-[(2Z)-2-amino-2-[amino-[(4-methoxyphenyl)methyl]hydrazinylidene]ethyl]pentanoate
CID 144957557
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-(4-phenoxyphenyl)ethyl]octanoic acid
CID 135779871
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
2-amino-1-(2-benzyltetrazol-5-yl)ethanol
CID 84786669
N-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 154467582
(E)-2-fluoro-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]prop-2-enoic acid
CID 139773562
2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]cyclopentene-1-carboxylic acid
CID 139773742
(1R,2R)-1,2-bis(2-benzyltetrazol-5-yl)ethane-1,2-diol
CID 11268940
tert-butyl-[2-(2-chloroquinolin-3-yl)oxy-1-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethoxy]-dimethylsilane
CID 175778687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
The IUPAC name of tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate (CID 118499004) is tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate.
What is the SMILES notation for tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
The canonical SMILES for tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate is CCCC(C[C@@H](c1nnn(Cc2ccc(OC)cc2)n1)c1ccccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
The InChIKey is ZPJQIPPIOABXAM-AVKWCDSFSA-N. The full InChI is InChI=1S/C26H33BrN4O3/c1-6-9-19(25(32)34-26(2,3)4)16-22(21-10-7-8-11-23(21)27)24-28-30-31(29-24)17-18-12-14-20(33-5)15-13-18/h7-8,10-15,19,22H,6,9,16-17H2,1-5H3/t19?,22-/m1/s1.
What are the key properties of tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate has a molecular weight of 529.48 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate is sourced from PubChem (CID 118499004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).