tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate

C33H40N2O8S — CID 11296564

IUPACtert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2C[C@H](CCOS(=O)(=O)c3ccccc3)N(C(=O)OC(C)(C)C)[C@@H](Cc3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C33H40N2O8S/c1-33(2,3)43-32(37)35-26(18-19-42-44(38,39)28-14-10-7-11-15-28)23-34(22-25-16-17-27(40-4)21-30(25)41-5)31(36)29(35)20-24-12-8-6-9-13-24/h6-17,21,26,29H,18-20,22-23H2,1-5H3/t26-,29-/m0/s1
InChIKeyJMQLONOBCRZNQQ-WNJJXGMVSA-N
MW624.76 g/mol
LogP5.06
Rot. Bonds11

About tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 11296564) has the molecular formula C33H40N2O8S and a molecular weight of 624.76 g/mol. Its IUPAC name is tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
PubChem CID11296564
Molecular FormulaC33H40N2O8S
Molecular Weight624.76 g/mol
Exact Mass624.25
IUPAC Nametert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate
SMILESCOc1ccc(CN2C[C@H](CCOS(=O)(=O)c3ccccc3)N(C(=O)OC(C)(C)C)[C@@H](Cc3ccccc3)C2=O)c(OC)c1
InChIInChI=1S/C33H40N2O8S/c1-33(2,3)43-32(37)35-26(18-19-42-44(38,39)28-14-10-7-11-15-28)23-34(22-25-16-17-27(40-4)21-30(25)41-5)31(36)29(35)20-24-12-8-6-9-13-24/h6-17,21,26,29H,18-20,22-23H2,1-5H3/t26-,29-/m0/s1
InChIKeyJMQLONOBCRZNQQ-WNJJXGMVSA-N
XLogP5.06
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,6R)-4-[(3,4-difluorophenyl)methyl]-6-(3-hydroxypropyl)-2-(naphthalen-2-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 11577283
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 101255253
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
tert-butyl (1S,5S,6S)-3-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223232
4-(4-benzyl-2-oxooxolane-3-carbonyl)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 155164024
(4R)-4-benzyl-3-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 71287812
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346
[2-[(2R)-4-[(2,4-dimethoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate;[2-[(2R)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl] benzenesulfonate
CID 87700214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate (CID 11296564) is tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate is COc1ccc(CN2C[C@H](CCOS(=O)(=O)c3ccccc3)N(C(=O)OC(C)(C)C)[C@@H](Cc3ccccc3)C2=O)c(OC)c1.
What is the InChIKey of tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is JMQLONOBCRZNQQ-WNJJXGMVSA-N. The full InChI is InChI=1S/C33H40N2O8S/c1-33(2,3)43-32(37)35-26(18-19-42-44(38,39)28-14-10-7-11-15-28)23-34(22-25-16-17-27(40-4)21-30(25)41-5)31(36)29(35)20-24-12-8-6-9-13-24/h6-17,21,26,29H,18-20,22-23H2,1-5H3/t26-,29-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 624.76 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-6-[2-(benzenesulfonyloxy)ethyl]-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 11296564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).