(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide

C21H30BrN3O3 — CID 158550565

IUPAC(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
SMILESC[C@@H](OC(C)(C)C)[C@H](Nc1nccc2cc(Br)ccc12)C(=O)NOC(C)(C)C
InChIInChI=1S/C21H30BrN3O3/c1-13(27-20(2,3)4)17(19(26)25-28-21(5,6)7)24-18-16-9-8-15(22)12-14(16)10-11-23-18/h8-13,17H,1-7H3,(H,23,24)(H,25,26)/t13-,17+/m1/s1
InChIKeyMIRNGDCMZKNVRO-DYVFJYSZSA-N
MW452.39 g/mol
LogP4.83
Rot. Bonds6

About (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide

(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 158550565) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

Compound Name(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
PubChem CID158550565
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide
SMILESC[C@@H](OC(C)(C)C)[C@H](Nc1nccc2cc(Br)ccc12)C(=O)NOC(C)(C)C
InChIInChI=1S/C21H30BrN3O3/c1-13(27-20(2,3)4)17(19(26)25-28-21(5,6)7)24-18-16-9-8-15(22)12-14(16)10-11-23-18/h8-13,17H,1-7H3,(H,23,24)(H,25,26)/t13-,17+/m1/s1
InChIKeyMIRNGDCMZKNVRO-DYVFJYSZSA-N
XLogP4.83
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
The IUPAC name of (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide (CID 158550565) is (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide.
What is the SMILES notation for (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
The canonical SMILES for (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide is C[C@@H](OC(C)(C)C)[C@H](Nc1nccc2cc(Br)ccc12)C(=O)NOC(C)(C)C.
What is the InChIKey of (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
The InChIKey is MIRNGDCMZKNVRO-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c1-13(27-20(2,3)4)17(19(26)25-28-21(5,6)7)24-18-16-9-8-15(22)12-14(16)10-11-23-18/h8-13,17H,1-7H3,(H,23,24)(H,25,26)/t13-,17+/m1/s1.
What are the key properties of (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide?
(2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 452.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(6-bromoisoquinolin-1-yl)amino]-N,3-bis[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 158550565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).