2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

C17H29N7O9 — CID 18486757

About 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (PubChem CID 18486757) has the molecular formula C17H29N7O9 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• PubChem CID: 18486757
• Molecular Formula: C17H29N7O9
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
• SMILES: NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H29N7O9/c18-7-11(25)22-9(3-4-12(26)27)15(31)23-8(2-1-5-21-17(19)20)14(30)24-10(16(32)33)6-13(28)29/h8-10H,1-7,18H2,(H,22,25)(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,32,33)(H4,19,20,21)
• InChIKey: NPLJJIDBVMSORD-UHFFFAOYSA-N
• XLogP: -4.12
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	9
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]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid (CID 18486757) is 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is NPLJJIDBVMSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O9/c18-7-11(25)22-9(3-4-12(26)27)15(31)23-8(2-1-5-21-17(19)20)14(30)24-10(16(32)33)6-13(28)29/h8-10H,1-7,18H2,(H,22,25)(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,32,33)(H4,19,20,21).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid has a molecular weight of 475.46 g/mol, XLogP of -4.12, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid is sourced from PubChem (CID 18486757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).