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

C19H37N7O5 — CID 18244251

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18244251) has the molecular formula C19H37N7O5 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• PubChem CID: 18244251
• Molecular Formula: C19H37N7O5
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.29
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C19H37N7O5/c1-5-11(4)15(26-16(28)12(20)7-6-8-23-19(21)22)17(29)24-9-13(27)25-14(10(2)3)18(30)31/h10-12,14-15H,5-9,20H2,1-4H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)(H4,21,22,23)
• InChIKey: MQUHELWUXKQGRO-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18244251) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is MQUHELWUXKQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N7O5/c1-5-11(4)15(26-16(28)12(20)7-6-8-23-19(21)22)17(29)24-9-13(27)25-14(10(2)3)18(30)31/h10-12,14-15H,5-9,20H2,1-4H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)(H4,21,22,23).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 443.55 g/mol, XLogP of -1.76, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18244251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).