tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate

C30H41BrN4O2 — CID 118499999

IUPACtert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
SMILESCCCCCc1ccc(Cn2nnc([C@@H](Cc3ccc(Br)cc3)C(CCC)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C30H41BrN4O2/c1-6-8-9-11-22-12-14-24(15-13-22)21-35-33-28(32-34-35)27(20-23-16-18-25(31)19-17-23)26(10-7-2)29(36)37-30(3,4)5/h12-19,26-27H,6-11,20-21H2,1-5H3/t26?,27-/m0/s1
InChIKeyUGRUZZAEEGXYID-GEVKEYJPSA-N
MW569.59 g/mol
LogP7.30
Rot. Bonds13

About tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate

tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate (PubChem CID 118499999) has the molecular formula C30H41BrN4O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
PubChem CID118499999
Molecular FormulaC30H41BrN4O2
Molecular Weight569.59 g/mol
Exact Mass568.24
IUPAC Nametert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
SMILESCCCCCc1ccc(Cn2nnc([C@@H](Cc3ccc(Br)cc3)C(CCC)C(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C30H41BrN4O2/c1-6-8-9-11-22-12-14-24(15-13-22)21-35-33-28(32-34-35)27(20-23-16-18-25(31)19-17-23)26(10-7-2)29(36)37-30(3,4)5/h12-19,26-27H,6-11,20-21H2,1-5H3/t26?,27-/m0/s1
InChIKeyUGRUZZAEEGXYID-GEVKEYJPSA-N
XLogP7.30
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244
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-[(2R)-2-(2-bromophenyl)-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate
CID 118499004
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 140580984
1-O-tert-butyl 5-O-(2-trimethylsilylethyl) (2S,4R)-4-[2-[4-(4-bromophenyl)phenyl]ethyl]-2-butylpentanedioate
CID 10698879
tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate
CID 118500065
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate
CID 118499716
[2-[(4-butylphenyl)methyl]tetrazol-5-yl]methanamine
CID 112518474
4-[[5-(4-bromophenyl)tetrazol-2-yl]methyl]pyridine;tert-butyl N-[2-[4-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]carbamate;trifluoro-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]boranuide
CID 161085103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
The IUPAC name of tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate (CID 118499999) is tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
The canonical SMILES for tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate is CCCCCc1ccc(Cn2nnc([C@@H](Cc3ccc(Br)cc3)C(CCC)C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
The InChIKey is UGRUZZAEEGXYID-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H41BrN4O2/c1-6-8-9-11-22-12-14-24(15-13-22)21-35-33-28(32-34-35)27(20-23-16-18-25(31)19-17-23)26(10-7-2)29(36)37-30(3,4)5/h12-19,26-27H,6-11,20-21H2,1-5H3/t26?,27-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate?
tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate has a molecular weight of 569.59 g/mol, XLogP of 7.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2-(4-bromophenyl)-1-[2-[(4-pentylphenyl)methyl]tetrazol-5-yl]ethyl]pentanoate is sourced from PubChem (CID 118499999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).