1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide

C₃₆H₄₉ClN₆O₆ — CID 155525364

About 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide

1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide (PubChem CID 155525364) has the molecular formula C₃₆H₄₉ClN₆O₆ and a molecular weight of 697.28 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide
• PubChem CID: 155525364
• Molecular Formula: C₃₆H₄₉ClN₆O₆
• Molecular Weight: 697.28 g/mol
• Exact Mass: 696.34
• IUPAC Name: 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C36H49ClN6O6/c1-23(2)19-28(31(44)36(5)22-49-36)39-33(46)30(21-25-9-7-6-8-10-25)40-32(45)29(20-24(3)4)41-35(48)43-17-15-42(16-18-43)34(47)38-27-13-11-26(37)12-14-27/h6-14,23-24,28-30H,15-22H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t28-,29-,30-,36+/m0/s1
• InChIKey: MKGNEAHNDHHZJN-VUXROXARSA-N
• XLogP: 4.23
• TPSA: 152.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.28
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide?

The IUPAC name of 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide (CID 155525364) is 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide.

What is the SMILES notation for 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide?

The canonical SMILES for 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide is CC(C)C[C@H](NC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide?

The InChIKey is MKGNEAHNDHHZJN-VUXROXARSA-N. The full InChI is InChI=1S/C36H49ClN6O6/c1-23(2)19-28(31(44)36(5)22-49-36)39-33(46)30(21-25-9-7-6-8-10-25)40-32(45)29(20-24(3)4)41-35(48)43-17-15-42(16-18-43)34(47)38-27-13-11-26(37)12-14-27/h6-14,23-24,28-30H,15-22H2,1-5H3,(H,38,47)(H,39,46)(H,40,45)(H,41,48)/t28-,29-,30-,36+/m0/s1.

What are the key properties of 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide?

1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide has a molecular weight of 697.28 g/mol, XLogP of 4.23, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-chlorophenyl)-4-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]piperazine-1,4-dicarboxamide is sourced from PubChem (CID 155525364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155525364 — identifiers, structure, computed properties (public domain)

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