2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H40N8O5 — CID 18294426

About 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18294426) has the molecular formula C20H40N8O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18294426
• Molecular Formula: C20H40N8O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.31
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H40N8O5/c1-3-12(2)16(22)18(31)26-11-15(29)27-13(7-4-5-9-21)17(30)28-14(19(32)33)8-6-10-25-20(23)24/h12-14,16H,3-11,21-22H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,23,24,25)
• InChIKey: MHQMXZOAILOCJU-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	8
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 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18294426) is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)C(N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is MHQMXZOAILOCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N8O5/c1-3-12(2)16(22)18(31)26-11-15(29)27-13(7-4-5-9-21)17(30)28-14(19(32)33)8-6-10-25-20(23)24/h12-14,16H,3-11,21-22H2,1-2H3,(H,26,31)(H,27,29)(H,28,30)(H,32,33)(H4,23,24,25).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 472.59 g/mol, XLogP of -2.29, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18294426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).