[(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid

C13H25N6O6P — CID 22806340

About [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid

[(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid (PubChem CID 22806340) has the molecular formula C13H25N6O6P and a molecular weight of 392.35 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid
• PubChem CID: 22806340
• Molecular Formula: C13H25N6O6P
• Molecular Weight: 392.35 g/mol
• Exact Mass: 392.16
• IUPAC Name: [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)P(=O)(O)O
• InChI: InChI=1S/C13H25N6O6P/c1-7(26(23,24)25)17-11(21)8(3-2-6-16-13(14)15)19-12(22)9-4-5-10(20)18-9/h7-9H,2-6H2,1H3,(H,17,21)(H,18,20)(H,19,22)(H4,14,15,16)(H2,23,24,25)/t7-,8+,9+/m1/s1
• InChIKey: PRSOKEOMCHINOB-VGMNWLOBSA-N
• XLogP: -2.56
• TPSA: 209.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.35
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid (CID 22806340) is [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid.

What is the SMILES notation for [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid?

The canonical SMILES for [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)P(=O)(O)O.

What is the InChIKey of [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid?

The InChIKey is PRSOKEOMCHINOB-VGMNWLOBSA-N. The full InChI is InChI=1S/C13H25N6O6P/c1-7(26(23,24)25)17-11(21)8(3-2-6-16-13(14)15)19-12(22)9-4-5-10(20)18-9/h7-9H,2-6H2,1H3,(H,17,21)(H,18,20)(H,19,22)(H4,14,15,16)(H2,23,24,25)/t7-,8+,9+/m1/s1.

What are the key properties of [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid?

[(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid has a molecular weight of 392.35 g/mol, XLogP of -2.56, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]ethyl]phosphonic acid is sourced from PubChem (CID 22806340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).