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

C21H40N8O7 — CID 18254307

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

2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18254307) has the molecular formula C21H40N8O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18254307
• Molecular Formula: C21H40N8O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.30
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H40N8O7/c1-11(2)16(29-17(32)12(23)10-15(30)31)19(34)27-13(6-3-4-8-22)18(33)28-14(20(35)36)7-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)(H4,24,25,26)
• InChIKey: UABJTSWPFYPWOS-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18254307) is 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)C(NC(=O)C(N)CC(=O)O)C(=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-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is UABJTSWPFYPWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N8O7/c1-11(2)16(29-17(32)12(23)10-15(30)31)19(34)27-13(6-3-4-8-22)18(33)28-14(20(35)36)7-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,34)(H,28,33)(H,29,32)(H,30,31)(H,35,36)(H4,24,25,26).

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

2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 516.60 g/mol, XLogP of -2.83, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18254307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).