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

C27H41N7O5 — CID 162370172

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

(2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (PubChem CID 162370172) has the molecular formula C27H41N7O5 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
• PubChem CID: 162370172
• Molecular Formula: C27H41N7O5
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.32
• IUPAC Name: (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
• SMILES: COCCOc1ccc2c(c1)nc(NCCCCNC(=O)[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C)c1nnc(C)n12
• InChI: InChI=1S/C27H41N7O5/c1-16(2)22(31-27(37)23(35)17(3)4)26(36)29-12-8-7-11-28-24-25-33-32-18(5)34(25)21-10-9-19(15-20(21)30-24)39-14-13-38-6/h9-10,15-17,22-23,35H,7-8,11-14H2,1-6H3,(H,28,30)(H,29,36)(H,31,37)/t22-,23+/m0/s1
• InChIKey: FELYDSCARMEGFY-XZOQPEGZSA-N
• XLogP: 2.08
• TPSA: 152.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	2.08
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 (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (CID 162370172) is (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.

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

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

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

The InChIKey is FELYDSCARMEGFY-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H41N7O5/c1-16(2)22(31-27(37)23(35)17(3)4)26(36)29-12-8-7-11-28-24-25-33-32-18(5)34(25)21-10-9-19(15-20(21)30-24)39-14-13-38-6/h9-10,15-17,22-23,35H,7-8,11-14H2,1-6H3,(H,28,30)(H,29,36)(H,31,37)/t22-,23+/m0/s1.

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

(2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide has a molecular weight of 543.67 g/mol, XLogP of 2.08, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 162370172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).