(2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide

C12H26N4O4S2 — CID 76684344

IUPAC(2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)NCCO)C(=O)NCCO
InChIInChI=1S/C12H26N4O4S2/c1-13-9(11(19)15-3-5-17)7-21-22-8-10(14-2)12(20)16-4-6-18/h9-10,13-14,17-18H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10-/m0/s1
InChIKeyWSGWWMQEZHGXMR-UWVGGRQHSA-N
MW354.50 g/mol
LogP-2.24
Rot. Bonds13

About (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide

(2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide (PubChem CID 76684344) has the molecular formula C12H26N4O4S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide
PubChem CID76684344
Molecular FormulaC12H26N4O4S2
Molecular Weight354.50 g/mol
Exact Mass354.14
IUPAC Name(2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)NCCO)C(=O)NCCO
InChIInChI=1S/C12H26N4O4S2/c1-13-9(11(19)15-3-5-17)7-21-22-8-10(14-2)12(20)16-4-6-18/h9-10,13-14,17-18H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10-/m0/s1
InChIKeyWSGWWMQEZHGXMR-UWVGGRQHSA-N
XLogP-2.24
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 5-2.24
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 (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide?
The IUPAC name of (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide (CID 76684344) is (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide?
The canonical SMILES for (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide is CN[C@@H](CSSC[C@H](NC)C(=O)NCCO)C(=O)NCCO.
What is the InChIKey of (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide?
The InChIKey is WSGWWMQEZHGXMR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H26N4O4S2/c1-13-9(11(19)15-3-5-17)7-21-22-8-10(14-2)12(20)16-4-6-18/h9-10,13-14,17-18H,3-8H2,1-2H3,(H,15,19)(H,16,20)/t9-,10-/m0/s1.
What are the key properties of (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide?
(2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide has a molecular weight of 354.50 g/mol, XLogP of -2.24, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-hydroxyethyl)-3-[[(2R)-3-(2-hydroxyethylamino)-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanamide is sourced from PubChem (CID 76684344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).