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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid

C39H59N9O11 — CID 74975701

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]propanoylamino]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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 74975701) has the molecular formula C39H59N9O11 and a molecular weight of 829.95 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]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]-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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 74975701
• Molecular Formula: C39H59N9O11
• Molecular Weight: 829.95 g/mol
• Exact Mass: 829.43
• 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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)CC(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(=O)NC(C(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C39H59N9O11/c1-20(2)17-26(37(56)48-33(22(5)6)38(57)47-32(21(3)4)34(41)53)46-36(55)25(13-14-28(40)49)44-30(51)16-15-29(50)43-23(7)35(54)42-19-31(52)45-27(39(58)59)18-24-11-9-8-10-12-24/h8-12,15-16,20-23,25-27,32-33H,13-14,17-19H2,1-7H3,(H2,40,49)(H2,41,53)(H,42,54)(H,43,50)(H,44,51)(H,45,52)(H,46,55)(H,47,57)(H,48,56)(H,58,59)
• InChIKey: UAQNNBWXJZUVSA-UHFFFAOYSA-N
• XLogP: -1.98
• TPSA: 327.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.95
LogP ≤ 5	-1.98
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]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]-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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (CID 74975701) 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]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]-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]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]-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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is CC(C)CC(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(=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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is UAQNNBWXJZUVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N9O11/c1-20(2)17-26(37(56)48-33(22(5)6)38(57)47-32(21(3)4)34(41)53)46-36(55)25(13-14-28(40)49)44-30(51)16-15-29(50)43-23(7)35(54)42-19-31(52)45-27(39(58)59)18-24-11-9-8-10-12-24/h8-12,15-16,20-23,25-27,32-33H,13-14,17-19H2,1-7H3,(H2,40,49)(H2,41,53)(H,42,54)(H,43,50)(H,44,51)(H,45,52)(H,46,55)(H,47,57)(H,48,56)(H,58,59).

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]propanoylamino]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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 829.95 g/mol, XLogP of -1.98, 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]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 74975701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).