methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate

C25H33N3O5S — CID 57208840

IUPACmethyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)N1CCN(S(=O)(=O)c2ccc(NC)cc2)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C25H33N3O5S/c1-4-5-11-22(25(30)33-3)27-16-17-28(23(24(27)29)18-19-9-7-6-8-10-19)34(31,32)21-14-12-20(26-2)13-15-21/h6-10,12-15,22-23,26H,4-5,11,16-18H2,1-3H3/t22-,23+/m0/s1
InChIKeyHWEXYWDMVHWUGS-XZOQPEGZSA-N
MW487.62 g/mol
LogP2.90
Rot. Bonds10

About methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate

methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate (PubChem CID 57208840) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate
PubChem CID57208840
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Namemethyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)N1CCN(S(=O)(=O)c2ccc(NC)cc2)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C25H33N3O5S/c1-4-5-11-22(25(30)33-3)27-16-17-28(23(24(27)29)18-19-9-7-6-8-10-19)34(31,32)21-14-12-20(26-2)13-15-21/h6-10,12-15,22-23,26H,4-5,11,16-18H2,1-3H3/t22-,23+/m0/s1
InChIKeyHWEXYWDMVHWUGS-XZOQPEGZSA-N
XLogP2.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate with MolForge

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Related Compounds

(2S)-2-[(3R)-3-benzyl-4-(4-methylphenyl)sulfonyl-2-oxopiperazin-1-yl]-3-(1,3-thiazol-4-yl)propanamide
CID 70072665
methyl (2S)-2-[(3R)-3-benzyl-5-oxopiperazin-1-yl]hexanoate
CID 57025518
methyl 2-(4-butyl-2,3-dioxopiperazin-1-yl)-4-phenylbutanoate
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methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
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methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 6566714
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
CID 54548317
4-(4-benzylpiperidin-1-yl)sulfonyl-N-butylaniline
CID 110826779
(2R)-1,4-bis(benzenesulfonyl)-N-(4-butylphenyl)piperazine-2-carboxamide
CID 124558467
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
CID 66068785
2-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 83052069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate?
The IUPAC name of methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate (CID 57208840) is methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate is CCCC[C@@H](C(=O)OC)N1CCN(S(=O)(=O)c2ccc(NC)cc2)[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate?
The InChIKey is HWEXYWDMVHWUGS-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-4-5-11-22(25(30)33-3)27-16-17-28(23(24(27)29)18-19-9-7-6-8-10-19)34(31,32)21-14-12-20(26-2)13-15-21/h6-10,12-15,22-23,26H,4-5,11,16-18H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate?
methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate has a molecular weight of 487.62 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-3-benzyl-4-[4-(methylamino)phenyl]sulfonyl-2-oxopiperazin-1-yl]hexanoate is sourced from PubChem (CID 57208840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).