2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide

C12H24N6O4S2 — CID 21268878

IUPAC2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide
SMILESNCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN
InChIInChI=1S/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)
InChIKeyAJFOUDGOOPKHSP-UHFFFAOYSA-N
MW380.50 g/mol
LogP-3.25
Rot. Bonds13

About 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide

2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide (PubChem CID 21268878) has the molecular formula C12H24N6O4S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide
PubChem CID21268878
Molecular FormulaC12H24N6O4S2
Molecular Weight380.50 g/mol
Exact Mass380.13
IUPAC Name2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide
SMILESNCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN
InChIInChI=1S/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20)
InChIKeyAJFOUDGOOPKHSP-UHFFFAOYSA-N
XLogP-3.25
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 5-3.25
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'}

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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?
The IUPAC name of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide (CID 21268878) is 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide?
The canonical SMILES for 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide is NCC(=O)NCC(=O)NCCSSCCNC(=O)CNC(=O)CN.
What is the InChIKey of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide?
The InChIKey is AJFOUDGOOPKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O4S2/c13-5-9(19)17-7-11(21)15-1-3-23-24-4-2-16-12(22)8-18-10(20)6-14/h1-8,13-14H2,(H,15,21)(H,16,22)(H,17,19)(H,18,20).
What are the key properties of 2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide?
2-amino-N-[2-[2-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]acetamide has a molecular weight of 380.50 g/mol, XLogP of -3.25, 13 rotatable bonds, 6 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 21268878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).