2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

C23H34N8O8 — CID 18241572

About 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (PubChem CID 18241572) has the molecular formula C23H34N8O8 and a molecular weight of 550.57 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• PubChem CID: 18241572
• Molecular Formula: C23H34N8O8
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H34N8O8/c24-13(7-4-8-28-23(26)27)19(35)29-15(10-17(25)32)21(37)30-14(9-12-5-2-1-3-6-12)20(36)31-16(22(38)39)11-18(33)34/h1-3,5-6,13-16H,4,7-11,24H2,(H2,25,32)(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)(H4,26,27,28)
• InChIKey: SODFBKVYMXIIJE-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	-3.50
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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid (CID 18241572) is 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is NC(=O)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

The InChIKey is SODFBKVYMXIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O8/c24-13(7-4-8-28-23(26)27)19(35)29-15(10-17(25)32)21(37)30-14(9-12-5-2-1-3-6-12)20(36)31-16(22(38)39)11-18(33)34/h1-3,5-6,13-16H,4,7-11,24H2,(H2,25,32)(H,29,35)(H,30,37)(H,31,36)(H,33,34)(H,38,39)(H4,26,27,28).

What are the key properties of 2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid?

2-[[2-[[4-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid has a molecular weight of 550.57 g/mol, XLogP of -3.50, 17 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-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18241572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).