methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate

C21H29N3O4 — CID 98598564

IUPACmethyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H29N3O4/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)23-19(25)13-24-10-9-22-21(27)18(24)12-20(26)28-2/h7-8,11,14,18H,3-6,9-10,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-,18-/m1/s1
InChIKeySZICXLDJHBXCSH-RDTXWAMCSA-N
MW387.48 g/mol
LogP1.11
Rot. Bonds6

About methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate

methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate (PubChem CID 98598564) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate
PubChem CID98598564
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H29N3O4/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)23-19(25)13-24-10-9-22-21(27)18(24)12-20(26)28-2/h7-8,11,14,18H,3-6,9-10,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-,18-/m1/s1
InChIKeySZICXLDJHBXCSH-RDTXWAMCSA-N
XLogP1.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820560
methyl 2-[(2R)-1-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8562313
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]piperazin-2-yl]acetate
CID 124823842
methyl 2-[1-[2-[[(4-methylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46614504
(2S)-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]pyrrolidine-2-carboxylic acid
CID 124693969
methyl 2-[1-[2-(3-iodoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820582
methyl 2-[(2R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
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2-(4-methylpiperidin-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8558028
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560174
2-pyrrolidin-2-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 61364244
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905
methyl 2-[(2S)-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8561617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate (CID 98598564) is methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2.
What is the InChIKey of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate?
The InChIKey is SZICXLDJHBXCSH-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14(16-8-7-15-5-3-4-6-17(15)11-16)23-19(25)13-24-10-9-22-21(27)18(24)12-20(26)28-2/h7-8,11,14,18H,3-6,9-10,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-,18-/m1/s1.
What are the key properties of methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate?
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-3-oxo-1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 98598564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).