benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C52H81N7O9 — CID 10533882

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 10533882) has the molecular formula C52H81N7O9 and a molecular weight of 948.26 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 10533882
• Molecular Formula: C52H81N7O9
• Molecular Weight: 948.26 g/mol
• Exact Mass: 947.61
• IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C52H81N7O9/c1-14-16-23-36(9)46(61)45(53-10)49(64)54-39(15-2)50(65)57(11)31-43(60)58(12)41(28-33(3)4)48(63)56-44(35(7)8)51(66)59(13)42(29-34(5)6)47(62)55-40(30-37-24-19-17-20-25-37)52(67)68-32-38-26-21-18-22-27-38/h14,16-22,24-27,33-36,39-42,44-46,53,61H,15,23,28-32H2,1-13H3,(H,54,64)(H,55,62)(H,56,63)/b16-14+/t36-,39+,40+,41+,42+,44+,45+,46-/m1/s1
• InChIKey: OQSVTDKVTBFJDJ-TZZMZHAESA-N
• XLogP: 4.25
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	948.26
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 10533882) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate is C/C=C/C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

The InChIKey is OQSVTDKVTBFJDJ-TZZMZHAESA-N. The full InChI is InChI=1S/C52H81N7O9/c1-14-16-23-36(9)46(61)45(53-10)49(64)54-39(15-2)50(65)57(11)31-43(60)58(12)41(28-33(3)4)48(63)56-44(35(7)8)51(66)59(13)42(29-34(5)6)47(62)55-40(30-37-24-19-17-20-25-37)52(67)68-32-38-26-21-18-22-27-38/h14,16-22,24-27,33-36,39-42,44-46,53,61H,15,23,28-32H2,1-13H3,(H,54,64)(H,55,62)(H,56,63)/b16-14+/t36-,39+,40+,41+,42+,44+,45+,46-/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate?

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 948.26 g/mol, XLogP of 4.25, 28 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10533882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).