[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

C24H29N3O4 — CID 10159329

IUPAC[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-18(2)13-22(31-24(29)26-15-19-9-5-3-6-10-19)23(28)27-21(14-25)17-30-16-20-11-7-4-8-12-20/h3-12,18,21-22H,13,15-17H2,1-2H3,(H,26,29)(H,27,28)/t21-,22+/m1/s1
InChIKeyXFHGZDJCWUROHA-YADHBBJMSA-N
MW423.51 g/mol
LogP3.55
Rot. Bonds11

About [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 10159329) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID10159329
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-18(2)13-22(31-24(29)26-15-19-9-5-3-6-10-19)23(28)27-21(14-25)17-30-16-20-11-7-4-8-12-20/h3-12,18,21-22H,13,15-17H2,1-2H3,(H,26,29)(H,27,28)/t21-,22+/m1/s1
InChIKeyXFHGZDJCWUROHA-YADHBBJMSA-N
XLogP3.55
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10137979
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
[(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
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
[1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4,4-difluoro-1-oxobutan-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162543066
[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002
(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
[1-[(1-benzyl-3-cyano-5-oxopyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 23589273
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopent-4-en-2-yl] morpholine-4-carboxylate
CID 58582044

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (CID 10159329) is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is CC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is XFHGZDJCWUROHA-YADHBBJMSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-18(2)13-22(31-24(29)26-15-19-9-5-3-6-10-19)23(28)27-21(14-25)17-30-16-20-11-7-4-8-12-20/h3-12,18,21-22H,13,15-17H2,1-2H3,(H,26,29)(H,27,28)/t21-,22+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 423.51 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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] N-benzylcarbamate is sourced from PubChem (CID 10159329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).