2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

C25H40N8O7S — CID 19950541

About 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19950541) has the molecular formula C25H40N8O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19950541
• Molecular Formula: C25H40N8O7S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.27
• IUPAC Name: 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C25H40N8O7S/c1-41-12-10-19(24(39)40)33-23(38)18(8-9-20(27)35)32-22(37)17(3-2-11-30-25(28)29)31-21(36)16(26)13-14-4-6-15(34)7-5-14/h4-7,16-19,34H,2-3,8-13,26H2,1H3,(H2,27,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40)(H4,28,29,30)
• InChIKey: YLSDGDFUEVYQMT-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 278.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19950541) is 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid.

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

The canonical SMILES for 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is YLSDGDFUEVYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N8O7S/c1-41-12-10-19(24(39)40)33-23(38)18(8-9-20(27)35)32-22(37)17(3-2-11-30-25(28)29)31-21(36)16(26)13-14-4-6-15(34)7-5-14/h4-7,16-19,34H,2-3,8-13,26H2,1H3,(H2,27,35)(H,31,36)(H,32,37)(H,33,38)(H,39,40)(H4,28,29,30).

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

2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 596.71 g/mol, XLogP of -2.13, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19950541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).