bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury

C20H32HgN6O12S2 — CID 16684477

IUPACbis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
SMILESNC(CCC(=O)NC(CS[Hg]SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/2C10H17N3O6S.Hg/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+2/p-2
InChIKeyLUQCMRZJGIPGCC-UHFFFAOYSA-L
MW813.23 g/mol
LogP-3.88
Rot. Bonds22

About bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury

bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury (PubChem CID 16684477) has the molecular formula C20H32HgN6O12S2 and a molecular weight of 813.23 g/mol. Its IUPAC name is bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury.

Molecular Properties

Compound Namebis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
PubChem CID16684477
Molecular FormulaC20H32HgN6O12S2
Molecular Weight813.23 g/mol
Exact Mass814.12
IUPAC Namebis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
SMILESNC(CCC(=O)NC(CS[Hg]SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIInChI=1S/2C10H17N3O6S.Hg/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+2/p-2
InChIKeyLUQCMRZJGIPGCC-UHFFFAOYSA-L
XLogP-3.88
TPSA317.64 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.23
LogP ≤ 5-3.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury
CID 73254850
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
2-amino-5-[[3-[(2-amino-2-carboxyethyl)disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 4247235
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
2-amino-5-[[1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 3514
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-phosphonosulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14368898
2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10157384
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrate
CID 171777167
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 174735435
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[methyl(trideuteriomethyl)arsanyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 171382235
(2S)-2-amino-5-[[1-(carboxymethylamino)-3-[(2S)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89187150

Frequently Asked Questions

What is the IUPAC name of bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury?
The IUPAC name of bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury (CID 16684477) is bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury.
What is the SMILES notation for bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury?
The canonical SMILES for bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury is NC(CCC(=O)NC(CS[Hg]SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O.
What is the InChIKey of bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury?
The InChIKey is LUQCMRZJGIPGCC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H17N3O6S.Hg/c2*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;/h2*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);/q;;+2/p-2.
What are the key properties of bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury?
bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury has a molecular weight of 813.23 g/mol, XLogP of -3.88, 22 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl]mercury is sourced from PubChem (CID 16684477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).