2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C20H40N8O5 — CID 18298770

About 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 18298770) has the molecular formula C20H40N8O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 18298770
• Molecular Formula: C20H40N8O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.31
• IUPAC Name: 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C20H40N8O5/c1-12(2)10-13(22)17(31)27-15(6-3-4-8-21)19(33)28-14(7-5-9-25-20(23)24)18(32)26-11-16(29)30/h12-15H,3-11,21-22H2,1-2H3,(H,26,32)(H,27,31)(H,28,33)(H,29,30)(H4,23,24,25)
• InChIKey: DQYMNBITQKVTIA-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-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 18298770) is 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is CC(C)CC(N)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

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

What are the key properties of 2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic 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-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 18298770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).