2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C38H57N9O11 — CID 75227992

About 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 75227992) has the molecular formula C38H57N9O11 and a molecular weight of 815.93 g/mol. Its IUPAC name is 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 75227992
• Molecular Formula: C38H57N9O11
• Molecular Weight: 815.93 g/mol
• Exact Mass: 815.42
• IUPAC Name: 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C=CC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C38H57N9O11/c1-20(2)16-25(36(55)47-33(22(5)6)37(56)46-32(21(3)4)34(40)53)45-35(54)24(12-13-27(39)48)43-29(50)15-14-28(49)41-18-30(51)42-19-31(52)44-26(38(57)58)17-23-10-8-7-9-11-23/h7-11,14-15,20-22,24-26,32-33H,12-13,16-19H2,1-6H3,(H2,39,48)(H2,40,53)(H,41,49)(H,42,51)(H,43,50)(H,44,52)(H,45,54)(H,46,56)(H,47,55)(H,57,58)
• InChIKey: ZWTPZSSKABZYIN-UHFFFAOYSA-N
• XLogP: -2.36
• TPSA: 327.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.93
LogP ≤ 5	-2.36
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-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 75227992) is 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-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-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C=CC(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C(=O)NC(C(N)=O)C(C)C)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is ZWTPZSSKABZYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N9O11/c1-20(2)16-25(36(55)47-33(22(5)6)37(56)46-32(21(3)4)34(40)53)45-35(54)24(12-13-27(39)48)43-29(50)15-14-28(49)41-18-30(51)42-19-31(52)44-26(38(57)58)17-23-10-8-7-9-11-23/h7-11,14-15,20-22,24-26,32-33H,12-13,16-19H2,1-6H3,(H2,39,48)(H2,40,53)(H,41,49)(H,42,51)(H,43,50)(H,44,52)(H,45,54)(H,46,56)(H,47,55)(H,57,58).

What are the key properties of 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 815.93 g/mol, XLogP of -2.36, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75227992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).