2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid

C42H57N9O11 — CID 75227917

About 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 75227917) has the molecular formula C42H57N9O11 and a molecular weight of 863.97 g/mol. Its IUPAC name is 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 75227917
• Molecular Formula: C42H57N9O11
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.42
• IUPAC Name: 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)NCC(NC(=O)C=CC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C42H57N9O11/c1-23(2)35(37(43)56)50-41(60)36(24(3)4)51-39(58)29(19-27-13-9-7-10-14-27)49-40(59)31(21-44-26(6)52)48-33(54)18-17-32(53)46-25(5)38(57)45-22-34(55)47-30(42(61)62)20-28-15-11-8-12-16-28/h7-18,23-25,29-31,35-36H,19-22H2,1-6H3,(H2,43,56)(H,44,52)(H,45,57)(H,46,53)(H,47,55)(H,48,54)(H,49,59)(H,50,60)(H,51,58)(H,61,62)
• InChIKey: VISRAXAASULQNP-UHFFFAOYSA-N
• XLogP: -1.91
• TPSA: 313.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.97
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (CID 75227917) is 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is CC(=O)NCC(NC(=O)C=CC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)C(C)C.

What is the InChIKey of 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is VISRAXAASULQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N9O11/c1-23(2)35(37(43)56)50-41(60)36(24(3)4)51-39(58)29(19-27-13-9-7-10-14-27)49-40(59)31(21-44-26(6)52)48-33(54)18-17-32(53)46-25(5)38(57)45-22-34(55)47-30(42(61)62)20-28-15-11-8-12-16-28/h7-18,23-25,29-31,35-36H,19-22H2,1-6H3,(H2,43,56)(H,44,52)(H,45,57)(H,46,53)(H,47,55)(H,48,54)(H,49,59)(H,50,60)(H,51,58)(H,61,62).

What are the key properties of 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 863.97 g/mol, XLogP of -1.91, 24 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[4-[[3-acetamido-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75227917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).