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

C45H62N8O10 — CID 75227937

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

2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 75227937) has the molecular formula C45H62N8O10 and a molecular weight of 875.04 g/mol. Its IUPAC name is 2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 75227937
• Molecular Formula: C45H62N8O10
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.46
• IUPAC Name: 2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(NC(=O)C=CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)NC(C(N)=O)C(C)C)C(C)C)C1CCCCC1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C45H62N8O10/c1-26(2)37(40(46)57)51-43(60)38(27(3)4)52-44(61)39(31-19-13-8-14-20-31)53-42(59)32(23-29-15-9-6-10-16-29)49-35(55)22-21-34(54)48-28(5)41(58)47-25-36(56)50-33(45(62)63)24-30-17-11-7-12-18-30/h6-7,9-12,15-18,21-22,26-28,31-33,37-39H,8,13-14,19-20,23-25H2,1-5H3,(H2,46,57)(H,47,58)(H,48,54)(H,49,55)(H,50,56)(H,51,60)(H,52,61)(H,53,59)(H,62,63)
• InChIKey: TXHBKTPFKPAKJU-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 284.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	0.54
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-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid (CID 75227937) is 2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is CC(NC(=O)C=CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)NC(C(N)=O)C(C)C)C(C)C)C1CCCCC1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is TXHBKTPFKPAKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62N8O10/c1-26(2)37(40(46)57)51-43(60)38(27(3)4)52-44(61)39(31-19-13-8-14-20-31)53-42(59)32(23-29-15-9-6-10-16-29)49-35(55)22-21-34(54)48-28(5)41(58)47-25-36(56)50-33(45(62)63)24-30-17-11-7-12-18-30/h6-7,9-12,15-18,21-22,26-28,31-33,37-39H,8,13-14,19-20,23-25H2,1-5H3,(H2,46,57)(H,47,58)(H,48,54)(H,49,55)(H,50,56)(H,51,60)(H,52,61)(H,53,59)(H,62,63).

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

2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 875.04 g/mol, XLogP of 0.54, 23 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-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 75227937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).