2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C39H52N8O10 — CID 75227960

About 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 75227960) has the molecular formula C39H52N8O10 and a molecular weight of 792.89 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 75227960
• Molecular Formula: C39H52N8O10
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.38
• IUPAC Name: 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C=CC(=O)NCC(=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/C39H52N8O10/c1-22(2)33(35(40)52)46-38(55)34(23(3)4)47-37(54)27(18-25-12-8-6-9-13-25)45-36(53)24(5)43-30(49)17-16-29(48)41-20-31(50)42-21-32(51)44-28(39(56)57)19-26-14-10-7-11-15-26/h6-17,22-24,27-28,33-34H,18-21H2,1-5H3,(H2,40,52)(H,41,48)(H,42,50)(H,43,49)(H,44,51)(H,45,53)(H,46,55)(H,47,54)(H,56,57)
• InChIKey: FPFVIFPDJILWTG-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 284.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 75227960) is 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(NC(=O)C=CC(=O)NCC(=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-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is FPFVIFPDJILWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O10/c1-22(2)33(35(40)52)46-38(55)34(23(3)4)47-37(54)27(18-25-12-8-6-9-13-25)45-36(53)24(5)43-30(49)17-16-29(48)41-20-31(50)42-21-32(51)44-28(39(56)57)19-26-14-10-7-11-15-26/h6-17,22-24,27-28,33-34H,18-21H2,1-5H3,(H2,40,52)(H,41,48)(H,42,50)(H,43,49)(H,44,51)(H,45,53)(H,46,55)(H,47,54)(H,56,57).

What are the key properties of 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 792.89 g/mol, XLogP of -1.41, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[4-[[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]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75227960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).