[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate

C44H59N4O10P — CID 59706035

About [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate

[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate (PubChem CID 59706035) has the molecular formula C44H59N4O10P and a molecular weight of 834.95 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate
• PubChem CID: 59706035
• Molecular Formula: C44H59N4O10P
• Molecular Weight: 834.95 g/mol
• Exact Mass: 834.40
• IUPAC Name: [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate
• SMILES: CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C44H59N4O10P/c1-30(2)24-37(40(50)44(6)29-55-44)46-43(53)39(28-58-59(54,56-26-34-18-12-8-13-19-34)57-27-35-20-14-9-15-21-35)48-42(52)38(25-31(3)4)47-41(51)36(45-32(5)49)23-22-33-16-10-7-11-17-33/h7-21,30-31,36-39H,22-29H2,1-6H3,(H,45,49)(H,46,53)(H,47,51)(H,48,52)/t36-,37-,38-,39-,44+/m0/s1
• InChIKey: BIIBEKOYMISHPC-QNLKTAJQSA-N
• XLogP: 5.59
• TPSA: 190.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.95
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate?

The IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate (CID 59706035) is [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate?

The canonical SMILES for [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate is CC(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate?

The InChIKey is BIIBEKOYMISHPC-QNLKTAJQSA-N. The full InChI is InChI=1S/C44H59N4O10P/c1-30(2)24-37(40(50)44(6)29-55-44)46-43(53)39(28-58-59(54,56-26-34-18-12-8-13-19-34)57-27-35-20-14-9-15-21-35)48-42(52)38(25-31(3)4)47-41(51)36(45-32(5)49)23-22-33-16-10-7-11-17-33/h7-21,30-31,36-39H,22-29H2,1-6H3,(H,45,49)(H,46,53)(H,47,51)(H,48,52)/t36-,37-,38-,39-,44+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate?

[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate has a molecular weight of 834.95 g/mol, XLogP of 5.59, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropyl] dibenzyl phosphate is sourced from PubChem (CID 59706035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).