benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

C27H33N5O4 — CID 39586554

IUPACbenzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)n1
InChIInChI=1S/C27H33N5O4/c1-19(2)24(29-27(34)35-18-21-10-5-4-6-11-21)26(33)32-15-13-31(14-16-32)17-23-28-25(30-36-23)22-12-8-7-9-20(22)3/h4-12,19,24H,13-18H2,1-3H3,(H,29,34)/t24-/m0/s1
InChIKeyDKVIAEKCHMZPQP-DEOSSOPVSA-N
MW491.59 g/mol
LogP3.64
Rot. Bonds8

About benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 39586554) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID39586554
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)n1
InChIInChI=1S/C27H33N5O4/c1-19(2)24(29-27(34)35-18-21-10-5-4-6-11-21)26(33)32-15-13-31(14-16-32)17-23-28-25(30-36-23)22-12-8-7-9-20(22)3/h4-12,19,24H,13-18H2,1-3H3,(H,29,34)/t24-/m0/s1
InChIKeyDKVIAEKCHMZPQP-DEOSSOPVSA-N
XLogP3.64
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate (CID 39586554) is benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is Cc1ccccc1-c1noc(CN2CCN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)n1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is DKVIAEKCHMZPQP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-19(2)24(29-27(34)35-18-21-10-5-4-6-11-21)26(33)32-15-13-31(14-16-32)17-23-28-25(30-36-23)22-12-8-7-9-20(22)3/h4-12,19,24H,13-18H2,1-3H3,(H,29,34)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 491.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 39586554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).