benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C23H34N4O3 — CID 56585978

IUPACbenzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C23H34N4O3/c1-5-18(4)21(25-23(29)30-16-19-9-7-6-8-10-19)22(28)27-13-11-26(12-14-27)20(15-24)17(2)3/h6-10,17-18,20-21H,5,11-14,16H2,1-4H3,(H,25,29)/t18-,20?,21-/m0/s1
InChIKeyYRILMJQIJMGINT-QJQMAANRSA-N
MW414.55 g/mol
LogP3.02
Rot. Bonds8

About benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 56585978) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID56585978
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Namebenzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(C#N)C(C)C)CC1
InChIInChI=1S/C23H34N4O3/c1-5-18(4)21(25-23(29)30-16-19-9-7-6-8-10-19)22(28)27-13-11-26(12-14-27)20(15-24)17(2)3/h6-10,17-18,20-21H,5,11-14,16H2,1-4H3,(H,25,29)/t18-,20?,21-/m0/s1
InChIKeyYRILMJQIJMGINT-QJQMAANRSA-N
XLogP3.02
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
CID 55937257
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 50993974
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
benzyl N-[(2S,3S)-1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 55938735
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
benzyl N-[(2S,3S)-3-methyl-1-[(4-methylpiperazin-1-yl)amino]-1-oxopentan-2-yl]carbamate
CID 9205074
ethyl N-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55648114
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 56585978) is benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(C#N)C(C)C)CC1.
What is the InChIKey of benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YRILMJQIJMGINT-QJQMAANRSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-5-18(4)21(25-23(29)30-16-19-9-7-6-8-10-19)22(28)27-13-11-26(12-14-27)20(15-24)17(2)3/h6-10,17-18,20-21H,5,11-14,16H2,1-4H3,(H,25,29)/t18-,20?,21-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 414.55 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56585978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).