6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C20H40N8O5 — CID 18243485

About 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18243485) has the molecular formula C20H40N8O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18243485
• Molecular Formula: C20H40N8O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.31
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H40N8O5/c1-3-12(2)16(18(31)27-14(19(32)33)8-4-5-9-21)28-15(29)11-26-17(30)13(22)7-6-10-25-20(23)24/h12-14,16H,3-11,21-22H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)(H,32,33)(H4,23,24,25)
• InChIKey: FASRWZMFRJSBLV-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 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18243485) is 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

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

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

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

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

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

6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic 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 6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18243485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).