[3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate

C47H65N7O9 — CID 144562105

About [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate

[3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate (PubChem CID 144562105) has the molecular formula C47H65N7O9 and a molecular weight of 872.08 g/mol. Its IUPAC name is [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate.

Molecular Properties

• Compound Name: [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate
• PubChem CID: 144562105
• Molecular Formula: C47H65N7O9
• Molecular Weight: 872.08 g/mol
• Exact Mass: 871.48
• IUPAC Name: [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate
• SMILES: CC(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1cc(COC(=O)CN2CCNCC2)on1)C(=O)C1(C)CO1
• InChI: InChI=1S/C47H65N7O9/c1-31(2)16-18-37(43(57)47(5)30-62-47)50-46(60)40(25-34-14-10-7-11-15-34)52-45(59)39(24-32(3)4)51-44(58)38(19-17-33-12-8-6-9-13-33)49-41(55)27-35-26-36(63-53-35)29-61-42(56)28-54-22-20-48-21-23-54/h6-15,26,31-32,37-40,48H,16-25,27-30H2,1-5H3,(H,49,55)(H,50,60)(H,51,58)(H,52,59)/t37-,38-,39-,40-,47?/m0/s1
• InChIKey: NVZJGOOBYFWGTC-HOPGIAELSA-N
• XLogP: 2.82
• TPSA: 213.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.08
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate?

The IUPAC name of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate (CID 144562105) is [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate.

What is the SMILES notation for [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate?

The canonical SMILES for [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate is CC(C)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1cc(COC(=O)CN2CCNCC2)on1)C(=O)C1(C)CO1.

What is the InChIKey of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate?

The InChIKey is NVZJGOOBYFWGTC-HOPGIAELSA-N. The full InChI is InChI=1S/C47H65N7O9/c1-31(2)16-18-37(43(57)47(5)30-62-47)50-46(60)40(25-34-14-10-7-11-15-34)52-45(59)39(24-32(3)4)51-44(58)38(19-17-33-12-8-6-9-13-33)49-41(55)27-35-26-36(63-53-35)29-61-42(56)28-54-22-20-48-21-23-54/h6-15,26,31-32,37-40,48H,16-25,27-30H2,1-5H3,(H,49,55)(H,50,60)(H,51,58)(H,52,59)/t37-,38-,39-,40-,47?/m0/s1.

What are the key properties of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate?

[3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate has a molecular weight of 872.08 g/mol, XLogP of 2.82, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-5-methyl-1-(2-methyloxiran-2-yl)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]-1,2-oxazol-5-yl]methyl 2-piperazin-1-ylacetate is sourced from PubChem (CID 144562105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).