(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

C21H28BrN3O3 — CID 11510696

IUPAC(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(Br)oc2ccccc12
InChIInChI=1S/C21H28BrN3O3/c1-12(2)18(24-20(26)13(3)23)21(27)25-10-6-7-14(25)11-16-15-8-4-5-9-17(15)28-19(16)22/h4-5,8-9,12-14,18H,6-7,10-11,23H2,1-3H3,(H,24,26)/t13-,14-,18-/m0/s1
InChIKeySRDHMHJXFOECGX-DEYYWGMASA-N
MW450.38 g/mol
LogP3.22
Rot. Bonds6

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (PubChem CID 11510696) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
PubChem CID11510696
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(Br)oc2ccccc12
InChIInChI=1S/C21H28BrN3O3/c1-12(2)18(24-20(26)13(3)23)21(27)25-10-6-7-14(25)11-16-15-8-4-5-9-17(15)28-19(16)22/h4-5,8-9,12-14,18H,6-7,10-11,23H2,1-3H3,(H,24,26)/t13-,14-,18-/m0/s1
InChIKeySRDHMHJXFOECGX-DEYYWGMASA-N
XLogP3.22
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(2-phenyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 71047646
benzyl 2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carboxylate
CID 67148633
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 11633194
tert-butyl N-[3-[[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidine-1-carbonyl]-(2-methylpropyl)amino]-3-oxopropyl]carbamate
CID 67148800
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide;N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide;2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
CID 160693547
(2S)-2-amino-N-[(2S)-3-methyl-1-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
CID 58678700
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 143330196
N-[(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,2-diphenylacetamide
CID 96564974
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
CID 11408275

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide (CID 11510696) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1Cc1c(Br)oc2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
The InChIKey is SRDHMHJXFOECGX-DEYYWGMASA-N. The full InChI is InChI=1S/C21H28BrN3O3/c1-12(2)18(24-20(26)13(3)23)21(27)25-10-6-7-14(25)11-16-15-8-4-5-9-17(15)28-19(16)22/h4-5,8-9,12-14,18H,6-7,10-11,23H2,1-3H3,(H,24,26)/t13-,14-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide has a molecular weight of 450.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[(2-bromo-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 11510696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).