2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide

C25H36N6O6 — CID 129215788

About 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide (PubChem CID 129215788) has the molecular formula C25H36N6O6 and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide
• PubChem CID: 129215788
• Molecular Formula: C25H36N6O6
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide
• SMILES: COC(O)C(Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1
• InChI: InChI=1S/C25H36N6O6/c1-37-24(36)21(14-16-6-10-18(33)11-7-16)31-23(35)20(3-2-12-29-25(27)28)30-22(34)19(26)13-15-4-8-17(32)9-5-15/h4-11,19-21,24,32-33,36H,2-3,12-14,26H2,1H3,(H,30,34)(H,31,35)(H4,27,28,29)
• InChIKey: YBRRAYQYUOLYLJ-UHFFFAOYSA-N
• XLogP: -0.80
• TPSA: 218.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide?

The IUPAC name of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide (CID 129215788) is 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide.

What is the SMILES notation for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide?

The canonical SMILES for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide is COC(O)C(Cc1ccc(O)cc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1.

What is the InChIKey of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide?

The InChIKey is YBRRAYQYUOLYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O6/c1-37-24(36)21(14-16-6-10-18(33)11-7-16)31-23(35)20(3-2-12-29-25(27)28)30-22(34)19(26)13-15-4-8-17(32)9-5-15/h4-11,19-21,24,32-33,36H,2-3,12-14,26H2,1H3,(H,30,34)(H,31,35)(H4,27,28,29).

What are the key properties of 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide?

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide has a molecular weight of 516.60 g/mol, XLogP of -0.80, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[1-hydroxy-3-(4-hydroxyphenyl)-1-methoxypropan-2-yl]pentanamide is sourced from PubChem (CID 129215788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).