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

C37H55N9O11 — CID 75227924

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

2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 75227924) has the molecular formula C37H55N9O11 and a molecular weight of 801.90 g/mol. Its IUPAC name is 2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 75227924
• Molecular Formula: C37H55N9O11
• Molecular Weight: 801.90 g/mol
• Exact Mass: 801.40
• IUPAC Name: 2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C=CC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C)C(=O)NC(C(N)=O)C(C)C
• InChI: InChI=1S/C37H55N9O11/c1-7-20(4)31(36(55)42-22(6)34(53)45-30(19(2)3)32(39)51)46-35(54)24(13-14-26(38)47)43-28(49)16-15-27(48)41-21(5)33(52)40-18-29(50)44-25(37(56)57)17-23-11-9-8-10-12-23/h8-12,15-16,19-22,24-25,30-31H,7,13-14,17-18H2,1-6H3,(H2,38,47)(H2,39,51)(H,40,52)(H,41,48)(H,42,55)(H,43,49)(H,44,50)(H,45,53)(H,46,54)(H,56,57)
• InChIKey: ABFOTJGHCOJMGY-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 327.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.90
LogP ≤ 5	-2.61
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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (CID 75227924) is 2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C=CC(=O)NC(C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C)C(=O)NC(C(N)=O)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]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is ABFOTJGHCOJMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N9O11/c1-7-20(4)31(36(55)42-22(6)34(53)45-30(19(2)3)32(39)51)46-35(54)24(13-14-26(38)47)43-28(49)16-15-27(48)41-21(5)33(52)40-18-29(50)44-25(37(56)57)17-23-11-9-8-10-12-23/h8-12,15-16,19-22,24-25,30-31H,7,13-14,17-18H2,1-6H3,(H2,38,47)(H2,39,51)(H,40,52)(H,41,48)(H,42,55)(H,43,49)(H,44,50)(H,45,53)(H,46,54)(H,56,57).

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

2-[[2-[2-[[4-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 801.90 g/mol, XLogP of -2.61, 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-[[5-amino-1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75227924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).