4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C25H37N7O9 — CID 18242620

About 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18242620) has the molecular formula C25H37N7O9 and a molecular weight of 579.61 g/mol. Its IUPAC name is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18242620
• Molecular Formula: C25H37N7O9
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.27
• IUPAC Name: 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H37N7O9/c26-15(7-4-12-29-25(27)28)21(37)30-16(8-10-19(33)34)22(38)31-17(9-11-20(35)36)23(39)32-18(24(40)41)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13,26H2,(H,30,37)(H,31,38)(H,32,39)(H,33,34)(H,35,36)(H,40,41)(H4,27,28,29)
• InChIKey: FLQPNEZOCJSGIQ-UHFFFAOYSA-N
• XLogP: -2.12
• TPSA: 289.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	-2.12
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 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18242620) is 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FLQPNEZOCJSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O9/c26-15(7-4-12-29-25(27)28)21(37)30-16(8-10-19(33)34)22(38)31-17(9-11-20(35)36)23(39)32-18(24(40)41)13-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13,26H2,(H,30,37)(H,31,38)(H,32,39)(H,33,34)(H,35,36)(H,40,41)(H4,27,28,29).

What are the key properties of 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 579.61 g/mol, XLogP of -2.12, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18242620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).