[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C26H28N2O5 — CID 10138663

IUPAC[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc2ccccc2)oc2ccccc12
InChIInChI=1S/C26H28N2O5/c1-17(2)13-23(33-26(30)24-18(3)21-11-7-8-12-22(21)32-24)25(29)28-20(14-27)16-31-15-19-9-5-4-6-10-19/h4-12,17,20,23H,13,15-16H2,1-3H3,(H,28,29)/t20-,23+/m1/s1
InChIKeyXQSBWOIYKMNMLW-OFNKIYASSA-N
MW448.52 g/mol
LogP4.54
Rot. Bonds10

About [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 10138663) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID10138663
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc2ccccc2)oc2ccccc12
InChIInChI=1S/C26H28N2O5/c1-17(2)13-23(33-26(30)24-18(3)21-11-7-8-12-22(21)32-24)25(29)28-20(14-27)16-31-15-19-9-5-4-6-10-19/h4-12,17,20,23H,13,15-16H2,1-3H3,(H,28,29)/t20-,23+/m1/s1
InChIKeyXQSBWOIYKMNMLW-OFNKIYASSA-N
XLogP4.54
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 59891497
N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 21339392
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 10138663) is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc2ccccc2)oc2ccccc12.
What is the InChIKey of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is XQSBWOIYKMNMLW-OFNKIYASSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17(2)13-23(33-26(30)24-18(3)21-11-7-8-12-22(21)32-24)25(29)28-20(14-27)16-31-15-19-9-5-4-6-10-19/h4-12,17,20,23H,13,15-16H2,1-3H3,(H,28,29)/t20-,23+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 10138663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).