2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C16H29N9O7 — CID 22653016

About 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22653016) has the molecular formula C16H29N9O7 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22653016
• Molecular Formula: C16H29N9O7
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H29N9O7/c17-7(4-10(18)26)13(29)25-9(5-11(19)27)14(30)23-6-12(28)24-8(15(31)32)2-1-3-22-16(20)21/h7-9H,1-6,17H2,(H2,18,26)(H2,19,27)(H,23,30)(H,24,28)(H,25,29)(H,31,32)(H4,20,21,22)
• InChIKey: ZTXFDGIGXUEJFL-UHFFFAOYSA-N
• XLogP: -5.71
• TPSA: 301.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	-5.71
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-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22653016) is 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(=O)CC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is ZTXFDGIGXUEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N9O7/c17-7(4-10(18)26)13(29)25-9(5-11(19)27)14(30)23-6-12(28)24-8(15(31)32)2-1-3-22-16(20)21/h7-9H,1-6,17H2,(H2,18,26)(H2,19,27)(H,23,30)(H,24,28)(H,25,29)(H,31,32)(H4,20,21,22).

What are the key properties of 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 459.46 g/mol, XLogP of -5.71, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22653016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).