(2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene

C18H33BrN4O2S — CID 143299777

IUPAC(2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene
SMILESCCNC(=O)[C@@H](NC(=O)C(C)NCCN)C(C)C.CCc1ccc(Br)s1
InChIInChI=1S/C12H26N4O2.C6H7BrS/c1-5-14-12(18)10(8(2)3)16-11(17)9(4)15-7-6-13;1-2-5-3-4-6(7)8-5/h8-10,15H,5-7,13H2,1-4H3,(H,14,18)(H,16,17);3-4H,2H2,1H3/t9?,10-;/m0./s1
InChIKeyPUKUFRVJRXFGLC-FTCYEJDNSA-N
MW449.46 g/mol
LogP2.27
Rot. Bonds9

About (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene

(2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene (PubChem CID 143299777) has the molecular formula C18H33BrN4O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene.

Molecular Properties

Compound Name(2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene
PubChem CID143299777
Molecular FormulaC18H33BrN4O2S
Molecular Weight449.46 g/mol
Exact Mass448.15
IUPAC Name(2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene
SMILESCCNC(=O)[C@@H](NC(=O)C(C)NCCN)C(C)C.CCc1ccc(Br)s1
InChIInChI=1S/C12H26N4O2.C6H7BrS/c1-5-14-12(18)10(8(2)3)16-11(17)9(4)15-7-6-13;1-2-5-3-4-6(7)8-5/h8-10,15H,5-7,13H2,1-4H3,(H,14,18)(H,16,17);3-4H,2H2,1H3/t9?,10-;/m0./s1
InChIKeyPUKUFRVJRXFGLC-FTCYEJDNSA-N
XLogP2.27
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-Bromothiophen-2-yl)ethyl]-3-(1-methyl-2-oxopyrrolidin-3-yl)urea
CID 71930296
4-methyl-N-[2-[[(2S)-1-(5-methylthiophen-2-yl)propan-2-yl]amino]-2-oxoethyl]pentanamide
CID 97565355
(2S)-2-[[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 10237863
(2S)-N-[1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethyl]-2-(cyanomethylamino)-4-methylpentanamide
CID 87388210
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 106048063
N-[1-[(5-bromothiophen-2-yl)methyl-methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42939429
(2S)-2-[[(2S)-2-[[2-amino-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024165
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(5-bromothiophen-2-yl)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024188
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 58024200
(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[2-(methylamino)-3-(5-methylthiophen-2-yl)propyl]amino]propanoyl]amino]butanamide
CID 70866556
(2S)-N-ethyl-3-methyl-2-[[(2S)-2-[[(2S)-2-(methylamino)-3-thiophen-2-ylpropyl]amino]propanoyl]amino]butanamide
CID 70866557
(2S)-2-[[(2S)-2-[[(2S)-3-(5-bromothiophen-2-yl)-2-(methylamino)propyl]amino]propanoyl]amino]-N-ethyl-3-methylbutanamide
CID 70948823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene?
The IUPAC name of (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene (CID 143299777) is (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene.
What is the SMILES notation for (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene?
The canonical SMILES for (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene is CCNC(=O)[C@@H](NC(=O)C(C)NCCN)C(C)C.CCc1ccc(Br)s1.
What is the InChIKey of (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene?
The InChIKey is PUKUFRVJRXFGLC-FTCYEJDNSA-N. The full InChI is InChI=1S/C12H26N4O2.C6H7BrS/c1-5-14-12(18)10(8(2)3)16-11(17)9(4)15-7-6-13;1-2-5-3-4-6(7)8-5/h8-10,15H,5-7,13H2,1-4H3,(H,14,18)(H,16,17);3-4H,2H2,1H3/t9?,10-;/m0./s1.
What are the key properties of (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene?
(2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene has a molecular weight of 449.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-aminoethylamino)propanoylamino]-N-ethyl-3-methylbutanamide;2-bromo-5-ethylthiophene is sourced from PubChem (CID 143299777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).