benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H28BrN3O3 — CID 118880395

IUPACbenzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCNc1cc(Br)ccc1NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28BrN3O3/c1-4-24-19-13-17(23)10-11-18(19)25-21(27)20(12-15(2)3)26-22(28)29-14-16-8-6-5-7-9-16/h5-11,13,15,20,24H,4,12,14H2,1-3H3,(H,25,27)(H,26,28)/t20-/m1/s1
InChIKeyFKOFHJPKSHPPCL-HXUWFJFHSA-N
MW462.39 g/mol
LogP5.16
Rot. Bonds9

About benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 118880395) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID118880395
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Namebenzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCNc1cc(Br)ccc1NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28BrN3O3/c1-4-24-19-13-17(23)10-11-18(19)25-21(27)20(12-15(2)3)26-22(28)29-14-16-8-6-5-7-9-16/h5-11,13,15,20,24H,4,12,14H2,1-3H3,(H,25,27)(H,26,28)/t20-/m1/s1
InChIKeyFKOFHJPKSHPPCL-HXUWFJFHSA-N
XLogP5.16
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.39
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
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benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
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benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
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)-4-methyl-1-oxo-1-(2-propylhydrazinyl)pentan-2-yl]carbamate
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benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
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-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 118880395) is benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is CCNc1cc(Br)ccc1NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FKOFHJPKSHPPCL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-4-24-19-13-17(23)10-11-18(19)25-21(27)20(12-15(2)3)26-22(28)29-14-16-8-6-5-7-9-16/h5-11,13,15,20,24H,4,12,14H2,1-3H3,(H,25,27)(H,26,28)/t20-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 462.39 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[4-bromo-2-(ethylamino)anilino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118880395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).