[2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C20H23N3O5S — CID 18276130

IUPAC[2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC(N)=O)Cc2ccccc2)s1
InChIInChI=1S/C20H23N3O5S/c1-14-7-8-16(29-14)20(27)22-11-19(26)28-13-18(25)23(10-9-17(21)24)12-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H2,21,24)(H,22,27)
InChIKeyGRJLSMYSFYMVIK-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.23
Rot. Bonds10

About [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 18276130) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID18276130
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC(N)=O)Cc2ccccc2)s1
InChIInChI=1S/C20H23N3O5S/c1-14-7-8-16(29-14)20(27)22-11-19(26)28-13-18(25)23(10-9-17(21)24)12-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H2,21,24)(H,22,27)
InChIKeyGRJLSMYSFYMVIK-UHFFFAOYSA-N
XLogP1.23
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2399511
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2578701
3-[benzyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]propanamide
CID 115949721
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18267738
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 46644800
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 35975308
methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 61031833
N-[2-[benzyl(cyclohexyl)amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 22300917
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 24526856
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 27323808
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443

Frequently Asked Questions

What is the IUPAC name of [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 18276130) is [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)N(CCC(N)=O)Cc2ccccc2)s1.
What is the InChIKey of [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is GRJLSMYSFYMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-7-8-16(29-14)20(27)22-11-19(26)28-13-18(25)23(10-9-17(21)24)12-15-5-3-2-4-6-15/h2-8H,9-13H2,1H3,(H2,21,24)(H,22,27).
What are the key properties of [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 417.49 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-amino-3-oxopropyl)-benzylamino]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 18276130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).