(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C20H36N8O7 — CID 70459466

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70459466) has the molecular formula C20H36N8O7 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 70459466
• Molecular Formula: C20H36N8O7
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.27
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C14H22N4O5.C6H14N4O2/c1-8(16-14(15)23)11(19)17-6-2-4-9(17)12(20)18-7-3-5-10(18)13(21)22;7-4(5(11)12)2-1-3-10-6(8)9/h8-10H,2-7H2,1H3,(H,21,22)(H3,15,16,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t8-,9-,10-;4-/m00/s1
• InChIKey: QFYPMAZAYHFQPI-XSOHLRHSSA-N
• XLogP: -2.44
• TPSA: 260.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 70459466) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QFYPMAZAYHFQPI-XSOHLRHSSA-N. The full InChI is InChI=1S/C14H22N4O5.C6H14N4O2/c1-8(16-14(15)23)11(19)17-6-2-4-9(17)12(20)18-7-3-5-10(18)13(21)22;7-4(5(11)12)2-1-3-10-6(8)9/h8-10H,2-7H2,1H3,(H,21,22)(H3,15,16,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t8-,9-,10-;4-/m00/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of -2.44, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70459466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).