2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C24H40N10O6S — CID 19951626

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 19951626) has the molecular formula C24H40N10O6S and a molecular weight of 596.72 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 19951626
• Molecular Formula: C24H40N10O6S
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.29
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(CS)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H40N10O6S/c25-15(11-13-5-7-14(35)8-6-13)19(36)34-18(12-41)21(38)32-16(3-1-9-30-23(26)27)20(37)33-17(22(39)40)4-2-10-31-24(28)29/h5-8,15-18,35,41H,1-4,9-12,25H2,(H,32,38)(H,33,37)(H,34,36)(H,39,40)(H4,26,27,30)(H4,28,29,31)
• InChIKey: KZYAAGMLFVUONX-UHFFFAOYSA-N
• XLogP: -3.16
• TPSA: 299.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	11
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 19951626) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is KZYAAGMLFVUONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O6S/c25-15(11-13-5-7-14(35)8-6-13)19(36)34-18(12-41)21(38)32-16(3-1-9-30-23(26)27)20(37)33-17(22(39)40)4-2-10-31-24(28)29/h5-8,15-18,35,41H,1-4,9-12,25H2,(H,32,38)(H,33,37)(H,34,36)(H,39,40)(H4,26,27,30)(H4,28,29,31).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 596.72 g/mol, XLogP of -3.16, 18 rotatable bonds, 11 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]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 19951626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).