2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

C19H35N7O7 — CID 18485343

About 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (PubChem CID 18485343) has the molecular formula C19H35N7O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• PubChem CID: 18485343
• Molecular Formula: C19H35N7O7
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.26
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H35N7O7/c1-10(2)8-13(17(31)25-12(18(32)33)5-6-15(28)29)26-16(30)11(24-14(27)9-20)4-3-7-23-19(21)22/h10-13H,3-9,20H2,1-2H3,(H,24,27)(H,25,31)(H,26,30)(H,28,29)(H,32,33)(H4,21,22,23)
• InChIKey: IHQXJUJTVXYYRW-UHFFFAOYSA-N
• XLogP: -2.55
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	-2.55
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-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid (CID 18485343) is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is IHQXJUJTVXYYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O7/c1-10(2)8-13(17(31)25-12(18(32)33)5-6-15(28)29)26-16(30)11(24-14(27)9-20)4-3-7-23-19(21)22/h10-13H,3-9,20H2,1-2H3,(H,24,27)(H,25,31)(H,26,30)(H,28,29)(H,32,33)(H4,21,22,23).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid has a molecular weight of 473.53 g/mol, XLogP of -2.55, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18485343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).