2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C16H26F6N6O8S2 — CID 21268877

IUPAC2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N6O4S2.2C2HF3O2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14;2*3-2(4,5)1(6)7/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20);2*(H,6,7)
InChIKeyTURSQGMNMLKIML-UHFFFAOYSA-N
MW608.54 g/mol
LogP-1.98
Rot. Bonds13

About 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21268877) has the molecular formula C16H26F6N6O8S2 and a molecular weight of 608.54 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID21268877
Molecular FormulaC16H26F6N6O8S2
Molecular Weight608.54 g/mol
Exact Mass608.12
IUPAC Name2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N6O4S2.2C2HF3O2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14;2*3-2(4,5)1(6)7/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20);2*(H,6,7)
InChIKeyTURSQGMNMLKIML-UHFFFAOYSA-N
XLogP-1.98
TPSA243.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.54
LogP ≤ 5-1.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]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
Alethine bis(trifluoroacetate)
CID 21268887
2-amino-N-[2-[2-[(2-aminoacetyl)amino]ethyldisulfanyl]ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 49796289
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
(2R)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 49796283
H-Cys-Cys-Cys-NH2.TFA
CID 138708231
H-DL-Cys-DL-Cys-DL-Cys-NH2.TFA
CID 138708232
2-[[2-[(2-Amino-3-sulfanylpropyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
CID 138708282
DO3A-Thiol TFA Salt
CID 169439303

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 21268877) is 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is NCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TURSQGMNMLKIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O4S2.2C2HF3O2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14;2*3-2(4,5)1(6)7/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20);2*(H,6,7).
What are the key properties of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 608.54 g/mol, XLogP of -1.98, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21268877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).