benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate

C24H36N4O4 — CID 55937257

IUPACbenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H36N4O4/c1-3-19(2)22(25-24(31)32-18-20-9-5-4-6-10-20)23(30)28-15-13-26(14-16-28)17-21(29)27-11-7-8-12-27/h4-6,9-10,19,22H,3,7-8,11-18H2,1-2H3,(H,25,31)/t19-,22-/m0/s1
InChIKeyVMARHZIURTUVRO-UGKGYDQZSA-N
MW444.58 g/mol
LogP2.09
Rot. Bonds8

About benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate

benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate (PubChem CID 55937257) has the molecular formula C24H36N4O4 and a molecular weight of 444.58 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
PubChem CID55937257
Molecular FormulaC24H36N4O4
Molecular Weight444.58 g/mol
Exact Mass444.27
IUPAC Namebenzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C24H36N4O4/c1-3-19(2)22(25-24(31)32-18-20-9-5-4-6-10-20)23(30)28-15-13-26(14-16-28)17-21(29)27-11-7-8-12-27/h4-6,9-10,19,22H,3,7-8,11-18H2,1-2H3,(H,25,31)/t19-,22-/m0/s1
InChIKeyVMARHZIURTUVRO-UGKGYDQZSA-N
XLogP2.09
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.09
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)-1-[4-(1-cyano-2-methylpropyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 56585978
benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
benzyl N-[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]carbamate
CID 55822163
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898609
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of 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) is benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate?
The InChIKey is VMARHZIURTUVRO-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H36N4O4/c1-3-19(2)22(25-24(31)32-18-20-9-5-4-6-10-20)23(30)28-15-13-26(14-16-28)17-21(29)27-11-7-8-12-27/h4-6,9-10,19,22H,3,7-8,11-18H2,1-2H3,(H,25,31)/t19-,22-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate?
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate has a molecular weight of 444.58 g/mol, XLogP of 2.09, 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)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 55937257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).