[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate

C27H28N2O4 — CID 23589346

IUPAC[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
SMILESCC(C)CC(OC(=O)c1ccc2ccccc2c1)C(=O)NC(C#N)COCc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-19(2)14-25(33-27(31)23-13-12-21-10-6-7-11-22(21)15-23)26(30)29-24(16-28)18-32-17-20-8-4-3-5-9-20/h3-13,15,19,24-25H,14,17-18H2,1-2H3,(H,29,30)
InChIKeyKINPIRWDPRXZDU-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.64
Rot. Bonds10

About [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate

[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate (PubChem CID 23589346) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
PubChem CID23589346
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
SMILESCC(C)CC(OC(=O)c1ccc2ccccc2c1)C(=O)NC(C#N)COCc1ccccc1
InChIInChI=1S/C27H28N2O4/c1-19(2)14-25(33-27(31)23-13-12-21-10-6-7-11-22(21)15-23)26(30)29-24(16-28)18-32-17-20-8-4-3-5-9-20/h3-13,15,19,24-25H,14,17-18H2,1-2H3,(H,29,30)
InChIKeyKINPIRWDPRXZDU-UHFFFAOYSA-N
XLogP4.64
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 10138663
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
N-[1-[(1-cyano-3-phenylpropyl)amino]-4-methyl-1-oxopentan-2-yl]naphthalene-2-carboxamide
CID 22951581
[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162543066
methyl 3-[[(2R)-2-cyano-2-[[(2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoyl]amino]ethoxy]methyl]benzoate
CID 59891493
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4,5,5-tetramethyl-1-oxohexan-2-yl] morpholine-4-carboxylate
CID 58582083
(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
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
3-[[(2R)-2-cyano-2-[[(2S)-3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]ethoxy]methyl]benzoic acid
CID 126680992

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate?
The IUPAC name of [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate (CID 23589346) is [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate?
The canonical SMILES for [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate is CC(C)CC(OC(=O)c1ccc2ccccc2c1)C(=O)NC(C#N)COCc1ccccc1.
What is the InChIKey of [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate?
The InChIKey is KINPIRWDPRXZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19(2)14-25(33-27(31)23-13-12-21-10-6-7-11-22(21)15-23)26(30)29-24(16-28)18-32-17-20-8-4-3-5-9-20/h3-13,15,19,24-25H,14,17-18H2,1-2H3,(H,29,30).
What are the key properties of [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate?
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 23589346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).