N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

C28H26N8O2 — CID 24830782

IUPACN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1)C(N)=O
InChIInChI=1S/C28H26N8O2/c1-16(2)23(24(29)37)32-25(38)18-7-5-17(6-8-18)22-15-31-27-34-33-26(36(27)35-22)28(11-12-28)20-9-10-21-19(14-20)4-3-13-30-21/h3-10,13-16,23H,11-12H2,1-2H3,(H2,29,37)(H,32,38)/t23-/m0/s1
InChIKeyDXCDBNFBISGACJ-QHCPKHFHSA-N
MW506.57 g/mol
LogP3.05
Rot. Bonds7

About N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (PubChem CID 24830782) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
PubChem CID24830782
Molecular FormulaC28H26N8O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC NameN-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1)C(N)=O
InChIInChI=1S/C28H26N8O2/c1-16(2)23(24(29)37)32-25(38)18-7-5-17(6-8-18)22-15-31-27-34-33-26(36(27)35-22)28(11-12-28)20-9-10-21-19(14-20)4-3-13-30-21/h3-10,13-16,23H,11-12H2,1-2H3,(H2,29,37)(H,32,38)/t23-/m0/s1
InChIKeyDXCDBNFBISGACJ-QHCPKHFHSA-N
XLogP3.05
TPSA141.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (CID 24830782) is N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The InChIKey is DXCDBNFBISGACJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-16(2)23(24(29)37)32-25(38)18-7-5-17(6-8-18)22-15-31-27-34-33-26(36(27)35-22)28(11-12-28)20-9-10-21-19(14-20)4-3-13-30-21/h3-10,13-16,23H,11-12H2,1-2H3,(H2,29,37)(H,32,38)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide has a molecular weight of 506.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is sourced from PubChem (CID 24830782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).