4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C57H109N15O12 — CID 91234865

About 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 91234865) has the molecular formula C57H109N15O12 and a molecular weight of 1196.59 g/mol. Its IUPAC name is 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 91234865
• Molecular Formula: C57H109N15O12
• Molecular Weight: 1196.59 g/mol
• Exact Mass: 1195.84
• IUPAC Name: 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCNC(CO)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC/N=C(\N)C(C)CC)C(=O)NC(CCCCN)C(N)=O)C(C)O
• InChI: InChI=1S/C57H109N15O12/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-28-46(75)64-33-32-63-45(36-73)55(83)72-48(39(6)74)56(84)71-44(35-47(76)77)54(82)69-42(27-24-31-66-57(61)62)52(80)70-43(34-37(3)4)53(81)68-41(26-23-30-65-49(59)38(5)8-2)51(79)67-40(50(60)78)25-21-22-29-58/h37-45,48,63,73-74H,7-36,58H2,1-6H3,(H2,59,65)(H2,60,78)(H,64,75)(H,67,79)(H,68,81)(H,69,82)(H,70,80)(H,71,84)(H,72,83)(H,76,77)(H4,61,62,66)
• InChIKey: DPQFZIGPMLNGAQ-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 465.38 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 51
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.59
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 91234865) is 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)NCCNC(CO)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC/N=C(\N)C(C)CC)C(=O)NC(CCCCN)C(N)=O)C(C)O.

What is the InChIKey of 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is DPQFZIGPMLNGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H109N15O12/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-28-46(75)64-33-32-63-45(36-73)55(83)72-48(39(6)74)56(84)71-44(35-47(76)77)54(82)69-42(27-24-31-66-57(61)62)52(80)70-43(34-37(3)4)53(81)68-41(26-23-30-65-49(59)38(5)8-2)51(79)67-40(50(60)78)25-21-22-29-58/h37-45,48,63,73-74H,7-36,58H2,1-6H3,(H2,59,65)(H2,60,78)(H,64,75)(H,67,79)(H,68,81)(H,69,82)(H,70,80)(H,71,84)(H,72,83)(H,76,77)(H4,61,62,66).

What are the key properties of 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1196.59 g/mol, XLogP of 0.20, 51 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-[[5-[(1-amino-2-methylbutylidene)amino]-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[2-[[2-[2-(hexadecanoylamino)ethylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91234865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).