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

C36H46N8O10 — CID 46889562

About (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 46889562) has the molecular formula C36H46N8O10 and a molecular weight of 750.81 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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 46889562
• Molecular Formula: C36H46N8O10
• Molecular Weight: 750.81 g/mol
• Exact Mass: 750.33
• IUPAC Name: (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1)C(N)=O
• InChI: InChI=1S/C36H46N8O10/c1-20(2)30(32(37)49)43-34(51)22(4)41-35(52)31(24-13-9-6-10-14-24)44-33(50)21(3)40-27(46)16-15-26(45)38-18-28(47)39-19-29(48)42-25(36(53)54)17-23-11-7-5-8-12-23/h5-16,20-22,25,30-31H,17-19H2,1-4H3,(H2,37,49)(H,38,45)(H,39,47)(H,40,46)(H,41,52)(H,42,48)(H,43,51)(H,44,50)(H,53,54)/b16-15+/t21-,22-,25-,30-,31-/m0/s1
• InChIKey: IDFNJIFKTZKUTD-NZTTUHHKSA-N
• XLogP: -1.92
• TPSA: 284.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.81
LogP ≤ 5	-1.92
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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 46889562) is (2S)-2-[[2-[[2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1)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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is IDFNJIFKTZKUTD-NZTTUHHKSA-N. The full InChI is InChI=1S/C36H46N8O10/c1-20(2)30(32(37)49)43-34(51)22(4)41-35(52)31(24-13-9-6-10-14-24)44-33(50)21(3)40-27(46)16-15-26(45)38-18-28(47)39-19-29(48)42-25(36(53)54)17-23-11-7-5-8-12-23/h5-16,20-22,25,30-31H,17-19H2,1-4H3,(H2,37,49)(H,38,45)(H,39,47)(H,40,46)(H,41,52)(H,42,48)(H,43,51)(H,44,50)(H,53,54)/b16-15+/t21-,22-,25-,30-,31-/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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 750.81 g/mol, XLogP of -1.92, 20 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]-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46889562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).