(2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

C44H54N8O10 — CID 46889613

About (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 46889613) has the molecular formula C44H54N8O10 and a molecular weight of 854.96 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 46889613
• Molecular Formula: C44H54N8O10
• Molecular Weight: 854.96 g/mol
• Exact Mass: 854.40
• IUPAC Name: (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1)C(C)C)C(N)=O
• InChI: InChI=1S/C44H54N8O10/c1-26(2)37(40(45)57)50-42(59)38(27(3)4)51-43(60)39(30-18-12-7-13-19-30)52-41(58)31(22-28-14-8-5-9-15-28)48-34(54)21-20-33(53)46-24-35(55)47-25-36(56)49-32(44(61)62)23-29-16-10-6-11-17-29/h5-21,26-27,31-32,37-39H,22-25H2,1-4H3,(H2,45,57)(H,46,53)(H,47,55)(H,48,54)(H,49,56)(H,50,59)(H,51,60)(H,52,58)(H,61,62)/b21-20+/t31-,32-,37-,38-,39-/m0/s1
• InChIKey: YDYUFPANWQSMBB-CUYRHQOHSA-N
• XLogP: -0.06
• TPSA: 284.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.96
LogP ≤ 5	-0.06
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 (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 46889613) is (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1)C(C)C)C(N)=O.

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

The InChIKey is YDYUFPANWQSMBB-CUYRHQOHSA-N. The full InChI is InChI=1S/C44H54N8O10/c1-26(2)37(40(45)57)50-42(59)38(27(3)4)51-43(60)39(30-18-12-7-13-19-30)52-41(58)31(22-28-14-8-5-9-15-28)48-34(54)21-20-33(53)46-24-35(55)47-25-36(56)49-32(44(61)62)23-29-16-10-6-11-17-29/h5-21,26-27,31-32,37-39H,22-25H2,1-4H3,(H2,45,57)(H,46,53)(H,47,55)(H,48,54)(H,49,56)(H,50,59)(H,51,60)(H,52,58)(H,61,62)/b21-20+/t31-,32-,37-,38-,39-/m0/s1.

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

(2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 854.96 g/mol, XLogP of -0.06, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46889613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).