3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

C17H30N8O9 — CID 3611371

About 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid

3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (PubChem CID 3611371) has the molecular formula C17H30N8O9 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
• PubChem CID: 3611371
• Molecular Formula: C17H30N8O9
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.21
• IUPAC Name: 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C17H30N8O9/c18-5-11(27)23-8(2-1-3-21-17(19)20)14(31)22-6-12(28)24-9(4-13(29)30)15(32)25-10(7-26)16(33)34/h8-10,26H,1-7,18H2,(H,22,31)(H,23,27)(H,24,28)(H,25,32)(H,29,30)(H,33,34)(H4,19,20,21)
• InChIKey: RGNVSYKVCGAEHK-UHFFFAOYSA-N
• XLogP: -5.88
• TPSA: 301.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid (CID 3611371) is 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

The InChIKey is RGNVSYKVCGAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O9/c18-5-11(27)23-8(2-1-3-21-17(19)20)14(31)22-6-12(28)24-9(4-13(29)30)15(32)25-10(7-26)16(33)34/h8-10,26H,1-7,18H2,(H,22,31)(H,23,27)(H,24,28)(H,25,32)(H,29,30)(H,33,34)(H4,19,20,21).

What are the key properties of 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid?

3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 490.47 g/mol, XLogP of -5.88, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3611371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).