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

C23H46N8O5 — CID 22702279

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

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22702279) has the molecular formula C23H46N8O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22702279
• Molecular Formula: C23H46N8O5
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.36
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)C
• InChI: InChI=1S/C23H46N8O5/c1-5-14(4)17(25)20(33)31-18(13(2)3)21(34)29-15(9-6-7-11-24)19(32)30-16(22(35)36)10-8-12-28-23(26)27/h13-18H,5-12,24-25H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)(H4,26,27,28)
• InChIKey: GBPOZCJZSFESNP-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 241.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	-1.26
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]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22702279) is 2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is GBPOZCJZSFESNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N8O5/c1-5-14(4)17(25)20(33)31-18(13(2)3)21(34)29-15(9-6-7-11-24)19(32)30-16(22(35)36)10-8-12-28-23(26)27/h13-18H,5-12,24-25H2,1-4H3,(H,29,34)(H,30,32)(H,31,33)(H,35,36)(H4,26,27,28).

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

2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 514.67 g/mol, XLogP of -1.26, 18 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]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22702279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).