(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid

C27H30BrN5O4 — CID 22859976

IUPAC(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
SMILESCCCCCC(=O)N(Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C27H30BrN5O4/c1-4-5-6-11-22(34)33(24(16(2)3)27(35)36)15-17-12-13-21-20(14-17)23(28)25(37-21)18-9-7-8-10-19(18)26-29-31-32-30-26/h7-10,12-14,16,24H,4-6,11,15H2,1-3H3,(H,35,36)(H,29,30,31,32)/t24-/m0/s1
InChIKeyBDFQZIJGOXSLQH-DEOSSOPVSA-N
MW568.47 g/mol
LogP6.06
Rot. Bonds11

About (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid

(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid (PubChem CID 22859976) has the molecular formula C27H30BrN5O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
PubChem CID22859976
Molecular FormulaC27H30BrN5O4
Molecular Weight568.47 g/mol
Exact Mass567.15
IUPAC Name(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid
SMILESCCCCCC(=O)N(Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C27H30BrN5O4/c1-4-5-6-11-22(34)33(24(16(2)3)27(35)36)15-17-12-13-21-20(14-17)23(28)25(37-21)18-9-7-8-10-19(18)26-29-31-32-30-26/h7-10,12-14,16,24H,4-6,11,15H2,1-3H3,(H,35,36)(H,29,30,31,32)/t24-/m0/s1
InChIKeyBDFQZIJGOXSLQH-DEOSSOPVSA-N
XLogP6.06
TPSA125.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(2S)-2-[[2-bromo-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 54287141
[1-[[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-butanoylamino]methyl]cyclopentyl] ethyl carbonate
CID 67697779
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885
(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
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid (CID 22859976) is (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid is CCCCCC(=O)N(Cc1ccc2oc(-c3ccccc3-c3nn[nH]n3)c(Br)c2c1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid?
The InChIKey is BDFQZIJGOXSLQH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30BrN5O4/c1-4-5-6-11-22(34)33(24(16(2)3)27(35)36)15-17-12-13-21-20(14-17)23(28)25(37-21)18-9-7-8-10-19(18)26-29-31-32-30-26/h7-10,12-14,16,24H,4-6,11,15H2,1-3H3,(H,35,36)(H,29,30,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid?
(2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid has a molecular weight of 568.47 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl-hexanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 22859976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).