(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C13H25N7O5 — CID 91974549

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 91974549) has the molecular formula C13H25N7O5 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 91974549
• Molecular Formula: C13H25N7O5
• Molecular Weight: 359.39 g/mol
• Exact Mass: 359.19
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C13H25N7O5/c1-6(12(24)25)19-11(23)8(5-9(15)21)20-10(22)7(14)3-2-4-18-13(16)17/h6-8H,2-5,14H2,1H3,(H2,15,21)(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t6-,7-,8-/m0/s1
• InChIKey: DCGLNNVKIZXQOJ-FXQIFTODSA-N
• XLogP: -3.68
• TPSA: 229.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.39
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 91974549) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is DCGLNNVKIZXQOJ-FXQIFTODSA-N. The full InChI is InChI=1S/C13H25N7O5/c1-6(12(24)25)19-11(23)8(5-9(15)21)20-10(22)7(14)3-2-4-18-13(16)17/h6-8H,2-5,14H2,1H3,(H2,15,21)(H,19,23)(H,20,22)(H,24,25)(H4,16,17,18)/t6-,7-,8-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 359.39 g/mol, XLogP of -3.68, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 91974549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).