[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate

C18H38N10O4 — CID 91169024

About [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate (PubChem CID 91169024) has the molecular formula C18H38N10O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate
• PubChem CID: 91169024
• Molecular Formula: C18H38N10O4
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.31
• IUPAC Name: [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate
• SMILES: NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C18H38N10O4/c19-8-2-1-7-13(28-14(29)11(20)5-3-9-26-17(22)23)16(31)32-15(30)12(21)6-4-10-27-18(24)25/h11-13H,1-10,19-21H2,(H,28,29)(H4,22,23,26)(H4,24,25,27)/t11-,12-,13-/m0/s1
• InChIKey: IZTKMBKCZPWAES-AVGNSLFASA-N
• XLogP: -3.57
• TPSA: 279.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	-3.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate?

The IUPAC name of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate (CID 91169024) is [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate.

What is the SMILES notation for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate?

The canonical SMILES for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate is NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)OC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate?

The InChIKey is IZTKMBKCZPWAES-AVGNSLFASA-N. The full InChI is InChI=1S/C18H38N10O4/c19-8-2-1-7-13(28-14(29)11(20)5-3-9-26-17(22)23)16(31)32-15(30)12(21)6-4-10-27-18(24)25/h11-13H,1-10,19-21H2,(H,28,29)(H4,22,23,26)(H4,24,25,27)/t11-,12-,13-/m0/s1.

What are the key properties of [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate?

[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate has a molecular weight of 458.57 g/mol, XLogP of -3.57, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate is sourced from PubChem (CID 91169024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).