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

C24H39N7O7S — CID 19950738

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 19950738) has the molecular formula C24H39N7O7S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 19950738
• Molecular Formula: C24H39N7O7S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(=O)O
• InChI: InChI=1S/C24H39N7O7S/c1-13(32)19(22(36)30-18(23(37)38)9-11-39-2)31-21(35)17(4-3-10-28-24(26)27)29-20(34)16(25)12-14-5-7-15(33)8-6-14/h5-8,13,16-19,32-33H,3-4,9-12,25H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)(H,37,38)(H4,26,27,28)
• InChIKey: RAKJCKDCZXYRLG-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	-2.01
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-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid (CID 19950738) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is RAKJCKDCZXYRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O7S/c1-13(32)19(22(36)30-18(23(37)38)9-11-39-2)31-21(35)17(4-3-10-28-24(26)27)29-20(34)16(25)12-14-5-7-15(33)8-6-14/h5-8,13,16-19,32-33H,3-4,9-12,25H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)(H,37,38)(H4,26,27,28).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 569.69 g/mol, XLogP of -2.01, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 19950738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).