2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

C29H44N8O7 — CID 10167926

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 10167926) has the molecular formula C29H44N8O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 10167926
• Molecular Formula: C29H44N8O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.33
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@H](OCC)C(=O)O)cc3)c(C)nc12.NC(N)=NCCCC(N)C(=O)O
• InChI: InChI=1S/C23H30N4O5.C6H14N4O2/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;7-4(5(11)12)2-1-3-10-6(8)9/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t19-;/m0./s1
• InChIKey: RQAIAUWKFKTJEN-FYZYNONXSA-N
• XLogP: 0.95
• TPSA: 236.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid (CID 10167926) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is CCCc1nn(C)c2c(=O)n(CCOc3ccc(C[C@H](OCC)C(=O)O)cc3)c(C)nc12.NC(N)=NCCCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is RQAIAUWKFKTJEN-FYZYNONXSA-N. The full InChI is InChI=1S/C23H30N4O5.C6H14N4O2/c1-5-7-18-20-21(26(4)25-18)22(28)27(15(3)24-20)12-13-32-17-10-8-16(9-11-17)14-19(23(29)30)31-6-2;7-4(5(11)12)2-1-3-10-6(8)9/h8-11,19H,5-7,12-14H2,1-4H3,(H,29,30);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t19-;/m0./s1.

What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid?

2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 616.72 g/mol, XLogP of 0.95, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-3-[4-[2-(1,5-dimethyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10167926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).