2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C14H24F6N4O6S2 — CID 21268887

IUPAC2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNCC(=O)NCCSSCCNC(=O)CNC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22N4O2S2.2C2HF3O2/c1-11-7-9(15)13-3-5-17-18-6-4-14-10(16)8-12-2;2*3-2(4,5)1(6)7/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16);2*(H,6,7)
InChIKeyMJCSMJJNACYVAI-UHFFFAOYSA-N
MW522.49 g/mol
LogP0.31
Rot. Bonds11

About 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21268887) has the molecular formula C14H24F6N4O6S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID21268887
Molecular FormulaC14H24F6N4O6S2
Molecular Weight522.49 g/mol
Exact Mass522.10
IUPAC Name2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNCC(=O)NCCSSCCNC(=O)CNC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22N4O2S2.2C2HF3O2/c1-11-7-9(15)13-3-5-17-18-6-4-14-10(16)8-12-2;2*3-2(4,5)1(6)7/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16);2*(H,6,7)
InChIKeyMJCSMJJNACYVAI-UHFFFAOYSA-N
XLogP0.31
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

Acetamide, N,N'-(dithiodiethylene)bis(2-amino-, bis(trifluoroacetate)
CID 57224
N-glycylglycyl-S-acetylcysteamine trifluoroacetate
CID 126659
Propionamide, N,N'-(dithiodiethylene)bis(2-amino-, L-, bis(trifluoroacetate)
CID 18631478
Ethanethioic acid, S-(2-(((methylamino)acetyl)amino)ethyl) ester, mono(trifluoroacetate)
CID 24837921
2-amino-N-[2-[2-[(2-aminoacetyl)amino]ethyldisulfanyl]ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 49796289
Glycinamide, glycyl-N-(2-mercaptoethyl)-, (2-2')-disulfide, bis(trifluoroacetate)
CID 3088292
Glycinamide, L-alanyl-N-(2-mercaptoethyl)-, (2-2')-disulfide, bis(trifluoroacetate)
CID 3088296
L-Alaninamide, glycyl-N-(2-mercaptoethyl)-, 2,2'-disulfide bis(trifluoroacetate)
CID 5748994
N-[2-(Acetylsulfanyl)ethyl](amino)ethanamidium trifluoroacetate
CID 9994371
(2R)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 49796283
2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 21268877
N-[2-(ethylamino)-2-oxoethyl]-2-(methylamino)acetamide;2,2,2-trifluoroacetic acid
CID 87410217

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 21268887) is 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CNCC(=O)NCCSSCCNC(=O)CNC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MJCSMJJNACYVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O2S2.2C2HF3O2/c1-11-7-9(15)13-3-5-17-18-6-4-14-10(16)8-12-2;2*3-2(4,5)1(6)7/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16);2*(H,6,7).
What are the key properties of 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.49 g/mol, XLogP of 0.31, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[2-[2-[[2-(methylamino)acetyl]amino]ethyldisulfanyl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21268887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).