2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

C36H59N9O8 — CID 123825403

About 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide

2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (PubChem CID 123825403) has the molecular formula C36H59N9O8 and a molecular weight of 745.92 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• PubChem CID: 123825403
• Molecular Formula: C36H59N9O8
• Molecular Weight: 745.92 g/mol
• Exact Mass: 745.45
• IUPAC Name: 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
• SMILES: CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)NC(C)C(N)=O)C(C)C
• InChI: InChI=1S/C36H59N9O8/c1-21(2)17-27(42-33(50)26(15-11-12-16-37)41-29(47)19-39-24(6)46)34(51)44-31(22(3)4)35(52)43-28(18-25-13-9-8-10-14-25)36(53)45(7)20-30(48)40-23(5)32(38)49/h8-10,13-14,21-23,26-28,31H,11-12,15-20,37H2,1-7H3,(H2,38,49)(H,39,46)(H,40,48)(H,41,47)(H,42,50)(H,43,52)(H,44,51)
• InChIKey: SBSBNCNXODRZKC-UHFFFAOYSA-N
• XLogP: -1.42
• TPSA: 264.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The IUPAC name of 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide (CID 123825403) is 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is CC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)NC(C)C(N)=O)C(C)C.

What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

The InChIKey is SBSBNCNXODRZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N9O8/c1-21(2)17-27(42-33(50)26(15-11-12-16-37)41-29(47)19-39-24(6)46)34(51)44-31(22(3)4)35(52)43-28(18-25-13-9-8-10-14-25)36(53)45(7)20-30(48)40-23(5)32(38)49/h8-10,13-14,21-23,26-28,31H,11-12,15-20,37H2,1-7H3,(H2,38,49)(H,39,46)(H,40,48)(H,41,47)(H,42,50)(H,43,52)(H,44,51).

What are the key properties of 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide?

2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide has a molecular weight of 745.92 g/mol, XLogP of -1.42, 23 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-acetamidoacetyl)amino]-6-amino-N-[1-[[1-[[1-[[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 123825403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).