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

C18H36N6O4 — CID 18221790

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

2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18221790) has the molecular formula C18H36N6O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18221790
• Molecular Formula: C18H36N6O4
• Molecular Weight: 400.52 g/mol
• Exact Mass: 400.28
• IUPAC Name: 2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H36N6O4/c1-5-11(4)14(19)16(26)24-13(9-10(2)3)15(25)23-12(17(27)28)7-6-8-22-18(20)21/h10-14H,5-9,19H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)
• InChIKey: PKGGWLOLRLOPGK-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.52
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18221790) is 2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is PKGGWLOLRLOPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O4/c1-5-11(4)14(19)16(26)24-13(9-10(2)3)15(25)23-12(17(27)28)7-6-8-22-18(20)21/h10-14H,5-9,19H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22).

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

2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 400.52 g/mol, XLogP of -0.49, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18221790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).