benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate

C19H30N4O3 — CID 9205074

IUPACbenzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C19H30N4O3/c1-4-15(2)17(18(24)21-23-12-10-22(3)11-13-23)20-19(25)26-14-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,20,25)(H,21,24)/t15-,17-/m0/s1
InChIKeyCBOYMZRRTLTKKI-RDJZCZTQSA-N
MW362.47 g/mol
LogP1.61
Rot. Bonds7

About benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate (PubChem CID 9205074) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
PubChem CID9205074
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C19H30N4O3/c1-4-15(2)17(18(24)21-23-12-10-22(3)11-13-23)20-19(25)26-14-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,20,25)(H,21,24)/t15-,17-/m0/s1
InChIKeyCBOYMZRRTLTKKI-RDJZCZTQSA-N
XLogP1.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylamino]pentan-2-yl]carbamate
CID 55940216
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate (CID 9205074) is benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN1CCN(C)CC1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is CBOYMZRRTLTKKI-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-15(2)17(18(24)21-23-12-10-22(3)11-13-23)20-19(25)26-14-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3,(H,20,25)(H,21,24)/t15-,17-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 362.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 9205074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).