5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide

C15H22BrN3O3S — CID 95778028

IUPAC5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H22BrN3O3S/c1-8(2)17-13(20)7-9(3)18-14(21)10(4)19-15(22)11-5-6-12(16)23-11/h5-6,8-10H,7H2,1-4H3,(H,17,20)(H,18,21)(H,19,22)/t9-,10-/m0/s1
InChIKeyJBJNGPWUGMCSDJ-UWVGGRQHSA-N
MW404.33 g/mol
LogP2.05
Rot. Bonds7

About 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide

5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 95778028) has the molecular formula C15H22BrN3O3S and a molecular weight of 404.33 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
PubChem CID95778028
Molecular FormulaC15H22BrN3O3S
Molecular Weight404.33 g/mol
Exact Mass403.06
IUPAC Name5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide
SMILESCC(C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H22BrN3O3S/c1-8(2)17-13(20)7-9(3)18-14(21)10(4)19-15(22)11-5-6-12(16)23-11/h5-6,8-10H,7H2,1-4H3,(H,17,20)(H,18,21)(H,19,22)/t9-,10-/m0/s1
InChIKeyJBJNGPWUGMCSDJ-UWVGGRQHSA-N
XLogP2.05
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119384927
5-bromo-N-(3-oxobutan-2-yl)thiophene-2-carboxamide
CID 64997082
5-bromo-N-[1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide;hydrochloride
CID 120827801
5-bromo-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 94193223
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926
2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2-methylbutanoic acid
CID 119199151
5-bromo-N-[1-(4-iodoanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55831882
N-[4-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 134049279
N-[1-[(1-amino-2,3-dimethylbutan-2-yl)amino]-1-oxopropan-2-yl]-5-bromothiophene-2-carboxamide;hydrochloride
CID 119608372
5-bromo-N-[1-oxo-1-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propan-2-yl]thiophene-2-carboxamide
CID 55833804
5-bromo-N-[(2R)-1-[[1-(dimethylamino)cycloheptyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51963936
5-bromo-N-[1-[(3-methyl-1-thiophen-2-ylbutyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55977452

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide (CID 95778028) is 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide is CC(C)NC(=O)C[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is JBJNGPWUGMCSDJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H22BrN3O3S/c1-8(2)17-13(20)7-9(3)18-14(21)10(4)19-15(22)11-5-6-12(16)23-11/h5-6,8-10H,7H2,1-4H3,(H,17,20)(H,18,21)(H,19,22)/t9-,10-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide?
5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-1-oxo-1-[[(2S)-4-oxo-4-(propan-2-ylamino)butan-2-yl]amino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 95778028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).