2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

C22H44N10O6 — CID 22702881

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22702881) has the molecular formula C22H44N10O6 and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 22702881
• Molecular Formula: C22H44N10O6
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.34
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C22H44N10O6/c1-11(2)10-13(23)17(34)30-14(6-4-8-28-21(24)25)18(35)31-15(7-5-9-29-22(26)27)19(36)32-16(12(3)33)20(37)38/h11-16,33H,4-10,23H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H4,24,25,28)(H4,26,27,29)
• InChIKey: WWKCTDWFJWIBNI-UHFFFAOYSA-N
• XLogP: -3.61
• TPSA: 299.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	10
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-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid (CID 22702881) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is WWKCTDWFJWIBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N10O6/c1-11(2)10-13(23)17(34)30-14(6-4-8-28-21(24)25)18(35)31-15(7-5-9-29-22(26)27)19(36)32-16(12(3)33)20(37)38/h11-16,33H,4-10,23H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)(H,37,38)(H4,24,25,28)(H4,26,27,29).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 544.66 g/mol, XLogP of -3.61, 18 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22702881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).