N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide

C54H104N16O9 — CID 90750114

About N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide

N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide (PubChem CID 90750114) has the molecular formula C54H104N16O9 and a molecular weight of 1121.53 g/mol. Its IUPAC name is N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide
• PubChem CID: 90750114
• Molecular Formula: C54H104N16O9
• Molecular Weight: 1121.53 g/mol
• Exact Mass: 1120.82
• IUPAC Name: N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CCNC)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC)C(=O)NC(CC(C)C)C(=O)NCC(N)=O
• InChI: InChI=1S/C54H104N16O9/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-27-45(72)65-41(28-31-60-8)51(78)70-43(33-36(5)6)52(79)68-40(26-24-30-62-54(58)59)50(77)67-39(25-23-29-61-53(56)57)49(76)64-37(7)46(73)66-38(10-2)48(75)69-42(32-35(3)4)47(74)63-34-44(55)71/h35-43,60H,9-34H2,1-8H3,(H2,55,71)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H,67,77)(H,68,79)(H,69,75)(H,70,78)(H4,56,57,61)(H4,58,59,62)
• InChIKey: CLHNQBPNQLFXBY-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 416.72 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.53
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide?

The IUPAC name of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide (CID 90750114) is N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide.

What is the SMILES notation for N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide?

The canonical SMILES for N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC(CCNC)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(CC)C(=O)NC(CC(C)C)C(=O)NCC(N)=O.

What is the InChIKey of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide?

The InChIKey is CLHNQBPNQLFXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N16O9/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-27-45(72)65-41(28-31-60-8)51(78)70-43(33-36(5)6)52(79)68-40(26-24-30-62-54(58)59)50(77)67-39(25-23-29-61-53(56)57)49(76)64-37(7)46(73)66-38(10-2)48(75)69-42(32-35(3)4)47(74)63-34-44(55)71/h35-43,60H,9-34H2,1-8H3,(H2,55,71)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H,67,77)(H,68,79)(H,69,75)(H,70,78)(H4,56,57,61)(H4,58,59,62).

What are the key properties of N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide?

N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide has a molecular weight of 1121.53 g/mol, XLogP of 0.70, 46 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(methylamino)-1-oxobutan-2-yl]hexadecanamide is sourced from PubChem (CID 90750114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).