N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide

C26H39N7O5 — CID 146342103

About N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide

N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 146342103) has the molecular formula C26H39N7O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 146342103
• Molecular Formula: C26H39N7O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.30
• IUPAC Name: N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide
• SMILES: COCCOc1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](NC(=O)CC(C)C)C(C)O)c1nnc(C)n12
• InChI: InChI=1S/C26H39N7O5/c1-16(2)14-22(35)30-23(17(3)34)26(36)28-11-7-6-10-27-24-25-32-31-18(4)33(25)21-9-8-19(15-20(21)29-24)38-13-12-37-5/h8-9,15-17,23,34H,6-7,10-14H2,1-5H3,(H,27,29)(H,28,36)(H,30,35)/t17?,23-/m0/s1
• InChIKey: KKNRHQACZYWFOZ-VXLWULRPSA-N
• XLogP: 1.83
• TPSA: 152.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide (CID 146342103) is N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide is COCCOc1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](NC(=O)CC(C)C)C(C)O)c1nnc(C)n12.

What is the InChIKey of N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is KKNRHQACZYWFOZ-VXLWULRPSA-N. The full InChI is InChI=1S/C26H39N7O5/c1-16(2)14-22(35)30-23(17(3)34)26(36)28-11-7-6-10-27-24-25-32-31-18(4)33(25)21-9-8-19(15-20(21)29-24)38-13-12-37-5/h8-9,15-17,23,34H,6-7,10-14H2,1-5H3,(H,27,29)(H,28,36)(H,30,35)/t17?,23-/m0/s1.

What are the key properties of N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide?

N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 529.64 g/mol, XLogP of 1.83, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 146342103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).