N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide

C16H32N2O6S2 — CID 87509378

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)N(CCSSCCN)C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C16H32N2O6S2/c1-15(2,9-19)11(21)13(23)18(6-8-26-25-7-5-17)14(24)12(22)16(3,4)10-20/h11-12,19-22H,5-10,17H2,1-4H3
InChIKeyLJVGXRSPOUHLBC-UHFFFAOYSA-N
MW412.57 g/mol
LogP-0.56
Rot. Bonds12

About N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide (PubChem CID 87509378) has the molecular formula C16H32N2O6S2 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide
PubChem CID87509378
Molecular FormulaC16H32N2O6S2
Molecular Weight412.57 g/mol
Exact Mass412.17
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)C(O)C(=O)N(CCSSCCN)C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C16H32N2O6S2/c1-15(2,9-19)11(21)13(23)18(6-8-26-25-7-5-17)14(24)12(22)16(3,4)10-20/h11-12,19-22H,5-10,17H2,1-4H3
InChIKeyLJVGXRSPOUHLBC-UHFFFAOYSA-N
XLogP-0.56
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide 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

(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
CID 28766744
CID 131881947
CID 131881947
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
(2R)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818715
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine
CID 88797695
(2S)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818714
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
(2R)-2,6-diamino-N-[2-(2-aminoethyldisulfanyl)ethyl]-2-azido-N-[(2R)-2,6-diamino-2-azidohexanoyl]hexanamide;dihydrochloride
CID 156791526
(2R)-N-(3,3-difluorobutanoyl)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
CID 154409591
N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
CID 138497832
1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid
CID 175821762

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide (CID 87509378) is N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide is CC(C)(CO)C(O)C(=O)N(CCSSCCN)C(=O)C(O)C(C)(C)CO.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
The InChIKey is LJVGXRSPOUHLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O6S2/c1-15(2,9-19)11(21)13(23)18(6-8-26-25-7-5-17)14(24)12(22)16(3,4)10-20/h11-12,19-22H,5-10,17H2,1-4H3.
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide has a molecular weight of 412.57 g/mol, XLogP of -0.56, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 87509378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).