(2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide

C19H20N4O4S — CID 71574569

IUPAC(2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nccc3c2)c1
InChIInChI=1S/C19H20N4O4S/c1-11(24)17(20)19(25)23-28(26,27)15-4-2-3-12(10-15)13-5-6-16-14(9-13)7-8-22-18(16)21/h2-11,17,24H,20H2,1H3,(H2,21,22)(H,23,25)/t11-,17+/m1/s1
InChIKeyHLUCXGFIZZDVDM-DIFFPNOSSA-N
MW400.46 g/mol
LogP1.00
Rot. Bonds5

About (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide

(2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide (PubChem CID 71574569) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide
PubChem CID71574569
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nccc3c2)c1
InChIInChI=1S/C19H20N4O4S/c1-11(24)17(20)19(25)23-28(26,27)15-4-2-3-12(10-15)13-5-6-16-14(9-13)7-8-22-18(16)21/h2-11,17,24H,20H2,1H3,(H2,21,22)(H,23,25)/t11-,17+/m1/s1
InChIKeyHLUCXGFIZZDVDM-DIFFPNOSSA-N
XLogP1.00
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide 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 (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide (CID 71574569) is (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide is C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccc3c(N)nccc3c2)c1.
What is the InChIKey of (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide?
The InChIKey is HLUCXGFIZZDVDM-DIFFPNOSSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-11(24)17(20)19(25)23-28(26,27)15-4-2-3-12(10-15)13-5-6-16-14(9-13)7-8-22-18(16)21/h2-11,17,24H,20H2,1H3,(H2,21,22)(H,23,25)/t11-,17+/m1/s1.
What are the key properties of (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide?
(2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide has a molecular weight of 400.46 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-N-[3-(1-aminoisoquinolin-6-yl)phenyl]sulfonyl-3-hydroxybutanamide is sourced from PubChem (CID 71574569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).