(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid

C14H26N6O5 — CID 145457566

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 145457566) has the molecular formula C14H26N6O5 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 145457566
• Molecular Formula: C14H26N6O5
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.20
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C14H26N6O5/c15-14(16)18-6-2-4-9(13(24)25)19-12(23)10(7-21)20-11(22)8-3-1-5-17-8/h8-10,17,21H,1-7H2,(H,19,23)(H,20,22)(H,24,25)(H4,15,16,18)/t8-,9-,10-/m0/s1
• InChIKey: GOMUXSCOIWIJFP-GUBZILKMSA-N
• XLogP: -3.16
• TPSA: 192.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	-3.16
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)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid (CID 145457566) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is GOMUXSCOIWIJFP-GUBZILKMSA-N. The full InChI is InChI=1S/C14H26N6O5/c15-14(16)18-6-2-4-9(13(24)25)19-12(23)10(7-21)20-11(22)8-3-1-5-17-8/h8-10,17,21H,1-7H2,(H,19,23)(H,20,22)(H,24,25)(H4,15,16,18)/t8-,9-,10-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 358.40 g/mol, XLogP of -3.16, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 145457566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).