ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide

C19H32BrN2O7S2- — CID 160823625

IUPACethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide
SMILESCCCC(=O)CSSCC(NC(=O)CCC(N)C(=O)OC)C(=O)CCC(=O)OCC.[Br-]
InChIInChI=1S/C19H32N2O7S2.BrH/c1-4-6-13(22)11-29-30-12-15(16(23)8-10-18(25)28-5-2)21-17(24)9-7-14(20)19(26)27-3;/h14-15H,4-12,20H2,1-3H3,(H,21,24);1H/p-1
InChIKeyAFWGZXBRMXVIGJ-UHFFFAOYSA-M
MW544.51 g/mol
LogP-1.58
Rot. Bonds17

About ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide

ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide (PubChem CID 160823625) has the molecular formula C19H32BrN2O7S2- and a molecular weight of 544.51 g/mol. Its IUPAC name is ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide.

Molecular Properties

Compound Nameethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide
PubChem CID160823625
Molecular FormulaC19H32BrN2O7S2-
Molecular Weight544.51 g/mol
Exact Mass543.08
IUPAC Nameethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide
SMILESCCCC(=O)CSSCC(NC(=O)CCC(N)C(=O)OC)C(=O)CCC(=O)OCC.[Br-]
InChIInChI=1S/C19H32N2O7S2.BrH/c1-4-6-13(22)11-29-30-12-15(16(23)8-10-18(25)28-5-2)21-17(24)9-7-14(20)19(26)27-3;/h14-15H,4-12,20H2,1-3H3,(H,21,24);1H/p-1
InChIKeyAFWGZXBRMXVIGJ-UHFFFAOYSA-M
XLogP-1.58
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide with MolForge

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Launch Full Analysis

Related Compounds

methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate
CID 159107716
ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
CID 160938065
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
[(2S)-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-ethoxy-1,5-dioxopentan-2-yl](15N)azanium bromide
CID 10527217
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 87750469
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
diethyl (2S)-2-methylpentanedioate
CID 89120789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide?
The IUPAC name of ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide (CID 160823625) is ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide.
What is the SMILES notation for ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide?
The canonical SMILES for ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide is CCCC(=O)CSSCC(NC(=O)CCC(N)C(=O)OC)C(=O)CCC(=O)OCC.[Br-].
What is the InChIKey of ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide?
The InChIKey is AFWGZXBRMXVIGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32N2O7S2.BrH/c1-4-6-13(22)11-29-30-12-15(16(23)8-10-18(25)28-5-2)21-17(24)9-7-14(20)19(26)27-3;/h14-15H,4-12,20H2,1-3H3,(H,21,24);1H/p-1.
What are the key properties of ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide?
ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide has a molecular weight of 544.51 g/mol, XLogP of -1.58, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide is sourced from PubChem (CID 160823625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).