methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate

C22H29ClN8O5 — CID 90896775

About methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate

methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate (PubChem CID 90896775) has the molecular formula C22H29ClN8O5 and a molecular weight of 520.98 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
• PubChem CID: 90896775
• Molecular Formula: C22H29ClN8O5
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.19
• IUPAC Name: methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(C)=O
• InChI: InChI=1S/C22H29ClN8O5/c1-12(32)28-15(21(34)35-2)11-36-14-8-6-13(7-9-14)5-3-4-10-27-22(26)31-20(33)16-18(24)30-19(25)17(23)29-16/h6-9,15H,3-5,10-11H2,1-2H3,(H,28,32)(H4,24,25,30)(H3,26,27,31,33)/t15-/m0/s1
• InChIKey: DABVVRYUGVJXHW-HNNXBMFYSA-N
• XLogP: 0.42
• TPSA: 209.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate (CID 90896775) is methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate is COC(=O)[C@H](COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(C)=O.

What is the InChIKey of methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

The InChIKey is DABVVRYUGVJXHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29ClN8O5/c1-12(32)28-15(21(34)35-2)11-36-14-8-6-13(7-9-14)5-3-4-10-27-22(26)31-20(33)16-18(24)30-19(25)17(23)29-16/h6-9,15H,3-5,10-11H2,1-2H3,(H,28,32)(H4,24,25,30)(H3,26,27,31,33)/t15-/m0/s1.

What are the key properties of methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate?

methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate has a molecular weight of 520.98 g/mol, XLogP of 0.42, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-acetamido-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate is sourced from PubChem (CID 90896775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).