(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

C24H28BrN5O3 — CID 54287141

IUPAC(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Br)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H28BrN5O3/c1-4-5-10-21(31)30(22(15(2)3)24(32)33)14-17-12-11-16(13-20(17)25)18-8-6-7-9-19(18)23-26-28-29-27-23/h6-9,11-13,15,22H,4-5,10,14H2,1-3H3,(H,32,33)(H,26,27,28,29)/t22-/m0/s1
InChIKeyRUXWNVVZWCQPHM-QFIPXVFZSA-N
MW514.42 g/mol
LogP4.92
Rot. Bonds10

About (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid

(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (PubChem CID 54287141) has the molecular formula C24H28BrN5O3 and a molecular weight of 514.42 g/mol. Its IUPAC name is (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
PubChem CID54287141
Molecular FormulaC24H28BrN5O3
Molecular Weight514.42 g/mol
Exact Mass513.14
IUPAC Name(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Br)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C24H28BrN5O3/c1-4-5-10-21(31)30(22(15(2)3)24(32)33)14-17-12-11-16(13-20(17)25)18-8-6-7-9-19(18)23-26-28-29-27-23/h6-9,11-13,15,22H,4-5,10,14H2,1-3H3,(H,32,33)(H,26,27,28,29)/t22-/m0/s1
InChIKeyRUXWNVVZWCQPHM-QFIPXVFZSA-N
XLogP4.92
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
CID 22859976
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11285229
(2S)-2-[[4-[5-(3,3-dimethyl-2H-indol-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 138744070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid (CID 54287141) is (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1Br)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
The InChIKey is RUXWNVVZWCQPHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28BrN5O3/c1-4-5-10-21(31)30(22(15(2)3)24(32)33)14-17-12-11-16(13-20(17)25)18-8-6-7-9-19(18)23-26-28-29-27-23/h6-9,11-13,15,22H,4-5,10,14H2,1-3H3,(H,32,33)(H,26,27,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid has a molecular weight of 514.42 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 54287141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).