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

C25H31N3O4 — CID 10137979

IUPAC[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)N(C)[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-19(2)14-23(32-25(30)27-16-20-10-6-4-7-11-20)24(29)28(3)22(15-26)18-31-17-21-12-8-5-9-13-21/h4-13,19,22-23H,14,16-18H2,1-3H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyMXYBSENCJDLTHC-PKTZIBPZSA-N
MW437.54 g/mol
LogP3.89
Rot. Bonds11

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

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (PubChem CID 10137979) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
PubChem CID10137979
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
SMILESCC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)N(C)[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C25H31N3O4/c1-19(2)14-23(32-25(30)27-16-20-10-6-4-7-11-20)24(29)28(3)22(15-26)18-31-17-21-12-8-5-9-13-21/h4-13,19,22-23H,14,16-18H2,1-3H3,(H,27,30)/t22-,23+/m1/s1
InChIKeyMXYBSENCJDLTHC-PKTZIBPZSA-N
XLogP3.89
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate 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
[1-[(1-cyano-2-phenylmethoxyethyl)-methylcarbamoyl]cyclohexyl] N-benzylcarbamate
CID 23589368
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
4-[[2-(benzylcarbamoyloxy)-4-methylpentanoyl]amino]-4-cyanopiperidine-1-carboxylic acid
CID 22260296
[(2S)-1-[[1-(benzylcarbamoyl)-4-cyanopiperidin-4-yl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 58582002
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
(2-hydroxy-3-phenylmethoxypropyl) N-benzylcarbamate
CID 132559738
[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-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 10138663
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The IUPAC name of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate (CID 10137979) is [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The canonical SMILES for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is CC(C)C[C@H](OC(=O)NCc1ccccc1)C(=O)N(C)[C@H](C#N)COCc1ccccc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
The InChIKey is MXYBSENCJDLTHC-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-19(2)14-23(32-25(30)27-16-20-10-6-4-7-11-20)24(29)28(3)22(15-26)18-31-17-21-12-8-5-9-13-21/h4-13,19,22-23H,14,16-18H2,1-3H3,(H,27,30)/t22-,23+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate?
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate has a molecular weight of 437.54 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]-methylamino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 10137979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).