4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C24H37N9O7 — CID 18245799

About 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 18245799) has the molecular formula C24H37N9O7 and a molecular weight of 563.62 g/mol. Its IUPAC name is 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18245799
• Molecular Formula: C24H37N9O7
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C24H37N9O7/c25-14(7-4-10-30-24(28)29)20(36)32-16(11-13-5-2-1-3-6-13)22(38)31-15(8-9-18(26)34)21(37)33-17(23(39)40)12-19(27)35/h1-3,5-6,14-17H,4,7-12,25H2,(H2,26,34)(H2,27,35)(H,31,38)(H,32,36)(H,33,37)(H,39,40)(H4,28,29,30)
• InChIKey: OCXOYXKRTWBNOP-UHFFFAOYSA-N
• XLogP: -3.71
• TPSA: 301.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	-3.71
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 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 18245799) is 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is OCXOYXKRTWBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N9O7/c25-14(7-4-10-30-24(28)29)20(36)32-16(11-13-5-2-1-3-6-13)22(38)31-15(8-9-18(26)34)21(37)33-17(23(39)40)12-19(27)35/h1-3,5-6,14-17H,4,7-12,25H2,(H2,26,34)(H2,27,35)(H,31,38)(H,32,36)(H,33,37)(H,39,40)(H4,28,29,30).

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

4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 563.62 g/mol, XLogP of -3.71, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[5-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18245799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).