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

C19H36N10O7 — CID 18485166

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

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (PubChem CID 18485166) has the molecular formula C19H36N10O7 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• PubChem CID: 18485166
• Molecular Formula: C19H36N10O7
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H36N10O7/c20-9-13(30)27-10(3-1-7-25-18(21)22)15(33)28-11(4-2-8-26-19(23)24)16(34)29-12(17(35)36)5-6-14(31)32/h10-12H,1-9,20H2,(H,27,30)(H,28,33)(H,29,34)(H,31,32)(H,35,36)(H4,21,22,25)(H4,23,24,26)
• InChIKey: WSZZAGKDBPCXHP-UHFFFAOYSA-N
• XLogP: -4.54
• TPSA: 316.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	-4.54
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-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid (CID 18485166) is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid.

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

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

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

The InChIKey is WSZZAGKDBPCXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N10O7/c20-9-13(30)27-10(3-1-7-25-18(21)22)15(33)28-11(4-2-8-26-19(23)24)16(34)29-12(17(35)36)5-6-14(31)32/h10-12H,1-9,20H2,(H,27,30)(H,28,33)(H,29,34)(H,31,32)(H,35,36)(H4,21,22,25)(H4,23,24,26).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid has a molecular weight of 516.56 g/mol, XLogP of -4.54, 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-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18485166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).