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

C22H42N8O6 — CID 18243124

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

2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 18243124) has the molecular formula C22H42N8O6 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18243124
• Molecular Formula: C22H42N8O6
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.32
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C22H42N8O6/c1-11(2)10-15(20(34)30-17(12(3)4)21(35)36)29-19(33)14(7-8-16(24)31)28-18(32)13(23)6-5-9-27-22(25)26/h11-15,17H,5-10,23H2,1-4H3,(H2,24,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H4,25,26,27)
• InChIKey: JPDKVVBESOTXBE-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	-2.13
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-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 18243124) is 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is JPDKVVBESOTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N8O6/c1-11(2)10-15(20(34)30-17(12(3)4)21(35)36)29-19(33)14(7-8-16(24)31)28-18(32)13(23)6-5-9-27-22(25)26/h11-15,17H,5-10,23H2,1-4H3,(H2,24,31)(H,28,32)(H,29,33)(H,30,34)(H,35,36)(H4,25,26,27).

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

2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 514.63 g/mol, XLogP of -2.13, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18243124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).