N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide

C14H29N3O4S2 — CID 138497966

IUPACN-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide
SMILESCC(C)(CO)[C@](O)(C=O)CNCCC(=O)NCCSSCCN
InChIInChI=1S/C14H29N3O4S2/c1-13(2,10-18)14(21,11-19)9-16-5-3-12(20)17-6-8-23-22-7-4-15/h11,16,18,21H,3-10,15H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyAPOHVGBDGBLKLA-CQSZACIVSA-N
MW367.54 g/mol
LogP-0.63
Rot. Bonds14

About N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide

N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide (PubChem CID 138497966) has the molecular formula C14H29N3O4S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide
PubChem CID138497966
Molecular FormulaC14H29N3O4S2
Molecular Weight367.54 g/mol
Exact Mass367.16
IUPAC NameN-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide
SMILESCC(C)(CO)[C@](O)(C=O)CNCCC(=O)NCCSSCCN
InChIInChI=1S/C14H29N3O4S2/c1-13(2,10-18)14(21,11-19)9-16-5-3-12(20)17-6-8-23-22-7-4-15/h11,16,18,21H,3-10,15H2,1-2H3,(H,17,20)/t14-/m1/s1
InChIKeyAPOHVGBDGBLKLA-CQSZACIVSA-N
XLogP-0.63
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
CID 138497832
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806
N-[2-(2-aminoethyldisulfanyl)ethyl]-2-aminooxyacetamide
CID 87922080
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
3-[[2-(hydroxymethyl)-2-methylbutyl]amino]-N-propylpropanamide
CID 81418525
N-ethyl-3-[(2-hydroxy-2-methylpropyl)amino]propanamide
CID 65106246
N-[2-(tert-butyldisulfanyl)ethyl]-4,4-dimethylpentanamide
CID 88559041
[4-[[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
CID 123855607
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460
(2R)-2-hydroxy-N-[3-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-(3-oxobutanoylamino)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethyl-4-(3-oxobutanoylamino)butanamide
CID 53344045
methyl 4-[2-(2-aminoethyldisulfanyl)ethylamino]-4-oxobut-2-enoate
CID 173062524

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide?
The IUPAC name of N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide (CID 138497966) is N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide.
What is the SMILES notation for N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide?
The canonical SMILES for N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide is CC(C)(CO)[C@](O)(C=O)CNCCC(=O)NCCSSCCN.
What is the InChIKey of N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide?
The InChIKey is APOHVGBDGBLKLA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H29N3O4S2/c1-13(2,10-18)14(21,11-19)9-16-5-3-12(20)17-6-8-23-22-7-4-15/h11,16,18,21H,3-10,15H2,1-2H3,(H,17,20)/t14-/m1/s1.
What are the key properties of N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide?
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide has a molecular weight of 367.54 g/mol, XLogP of -0.63, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyldisulfanyl)ethyl]-3-[[(2R)-2-formyl-2,4-dihydroxy-3,3-dimethylbutyl]amino]propanamide is sourced from PubChem (CID 138497966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).