N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

C55H91N13O8 — CID 90935723

About N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide

N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (PubChem CID 90935723) has the molecular formula C55H91N13O8 and a molecular weight of 1062.42 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• PubChem CID: 90935723
• Molecular Formula: C55H91N13O8
• Molecular Weight: 1062.42 g/mol
• Exact Mass: 1061.71
• IUPAC Name: N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C55H91N13O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-47(70)64-44(34-37(2)3)51(74)63-38(4)49(72)67-45(36-40-28-30-41(69)31-29-40)53(76)68-46(35-39-23-18-17-19-24-39)52(75)66-43(26-22-33-62-55(59)60)50(73)65-42(48(56)71)25-21-32-61-54(57)58/h17-19,23-24,28-31,37-38,42-46,69H,5-16,20-22,25-27,32-36H2,1-4H3,(H2,56,71)(H,63,74)(H,64,70)(H,65,73)(H,66,75)(H,67,72)(H,68,76)(H4,57,58,61)(H4,59,60,62)
• InChIKey: MFZFSAFRQPCENG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 366.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.42
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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 N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide (CID 90935723) is N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide.

What is the SMILES notation for N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The canonical SMILES for N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

The InChIKey is MFZFSAFRQPCENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H91N13O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-27-47(70)64-44(34-37(2)3)51(74)63-38(4)49(72)67-45(36-40-28-30-41(69)31-29-40)53(76)68-46(35-39-23-18-17-19-24-39)52(75)66-43(26-22-33-62-55(59)60)50(73)65-42(48(56)71)25-21-32-61-54(57)58/h17-19,23-24,28-31,37-38,42-46,69H,5-16,20-22,25-27,32-36H2,1-4H3,(H2,56,71)(H,63,74)(H,64,70)(H,65,73)(H,66,75)(H,67,72)(H,68,76)(H4,57,58,61)(H4,59,60,62).

What are the key properties of N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide?

N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide has a molecular weight of 1062.42 g/mol, XLogP of 3.23, 40 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide is sourced from PubChem (CID 90935723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).