[3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate

C45H61N7O9 — CID 144562054

About [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate

[3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate (PubChem CID 144562054) has the molecular formula C45H61N7O9 and a molecular weight of 844.02 g/mol. Its IUPAC name is [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate
• PubChem CID: 144562054
• Molecular Formula: C45H61N7O9
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.45
• IUPAC Name: [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate
• SMILES: CC(C)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1cc(COC(=O)N2CCNCC2)on1)C(=O)C1(C)CO1
• InChI: InChI=1S/C45H61N7O9/c1-29(2)22-36(40(54)45(5)28-60-45)48-43(57)38(24-32-14-10-7-11-15-32)50-42(56)37(23-30(3)4)49-41(55)35(17-16-31-12-8-6-9-13-31)47-39(53)26-33-25-34(61-51-33)27-59-44(58)52-20-18-46-19-21-52/h6-15,25,29-30,35-38,46H,16-24,26-28H2,1-5H3,(H,47,53)(H,48,57)(H,49,55)(H,50,56)/t35-,36?,37-,38-,45?/m0/s1
• InChIKey: KUOZKFVCNYTHGR-WBPYNDDASA-N
• XLogP: 3.02
• TPSA: 213.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate?

The IUPAC name of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate (CID 144562054) is [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate.

What is the SMILES notation for [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate?

The canonical SMILES for [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate is CC(C)CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1cc(COC(=O)N2CCNCC2)on1)C(=O)C1(C)CO1.

What is the InChIKey of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate?

The InChIKey is KUOZKFVCNYTHGR-WBPYNDDASA-N. The full InChI is InChI=1S/C45H61N7O9/c1-29(2)22-36(40(54)45(5)28-60-45)48-43(57)38(24-32-14-10-7-11-15-32)50-42(56)37(23-30(3)4)49-41(55)35(17-16-31-12-8-6-9-13-31)47-39(53)26-33-25-34(61-51-33)27-59-44(58)52-20-18-46-19-21-52/h6-15,25,29-30,35-38,46H,16-24,26-28H2,1-5H3,(H,47,53)(H,48,57)(H,49,55)(H,50,56)/t35-,36?,37-,38-,45?/m0/s1.

What are the key properties of [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate?

[3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate has a molecular weight of 844.02 g/mol, XLogP of 3.02, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-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 piperazine-1-carboxylate is sourced from PubChem (CID 144562054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).