benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H26N4O3 — CID 139971235

IUPACbenzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NN1CCC[C@H]1C#N
InChIInChI=1S/C19H26N4O3/c1-14(2)11-17(18(24)22-23-10-6-9-16(23)12-20)21-19(25)26-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-11,13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+/m0/s1
InChIKeyBMCIHOXNFFSMJT-DLBZAZTESA-N
MW358.44 g/mol
LogP2.35
Rot. Bonds7

About benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 139971235) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID139971235
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namebenzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NN1CCC[C@H]1C#N
InChIInChI=1S/C19H26N4O3/c1-14(2)11-17(18(24)22-23-10-6-9-16(23)12-20)21-19(25)26-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-11,13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+/m0/s1
InChIKeyBMCIHOXNFFSMJT-DLBZAZTESA-N
XLogP2.35
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
CID 69476990
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl (2S)-2-[(1-cyanopyrrolidine-2-carbonyl)amino]-4-methylpentanoate
CID 59123211
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 139971235) is benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NN1CCC[C@H]1C#N.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BMCIHOXNFFSMJT-DLBZAZTESA-N. The full InChI is InChI=1S/C19H26N4O3/c1-14(2)11-17(18(24)22-23-10-6-9-16(23)12-20)21-19(25)26-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-11,13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S)-2-cyanopyrrolidin-1-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 139971235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).