2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C29H40N8O6 — CID 18245810

About 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid

2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18245810) has the molecular formula C29H40N8O6 and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18245810
• Molecular Formula: C29H40N8O6
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.31
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C29H40N8O6/c30-20(12-7-15-34-29(32)33)25(39)36-22(16-18-8-3-1-4-9-18)27(41)35-21(13-14-24(31)38)26(40)37-23(28(42)43)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,30H2,(H2,31,38)(H,35,41)(H,36,39)(H,37,40)(H,42,43)(H4,32,33,34)
• InChIKey: REUFPCBCIXMWNO-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 258.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 18245810) is 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is REUFPCBCIXMWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O6/c30-20(12-7-15-34-29(32)33)25(39)36-22(16-18-8-3-1-4-9-18)27(41)35-21(13-14-24(31)38)26(40)37-23(28(42)43)17-19-10-5-2-6-11-19/h1-6,8-11,20-23H,7,12-17,30H2,(H2,31,38)(H,35,41)(H,36,39)(H,37,40)(H,42,43)(H4,32,33,34).

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

2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 596.69 g/mol, XLogP of -1.34, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18245810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).