(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide

C41H60N6O6 — CID 89001840

About (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 89001840) has the molecular formula C41H60N6O6 and a molecular weight of 732.97 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 89001840
• Molecular Formula: C41H60N6O6
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.46
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C41H60N6O6/c1-28(2)23-33(37(49)41(5)27-53-41)43-40(52)35(25-31-15-11-8-12-16-31)45-39(51)34(24-29(3)4)44-38(50)32(18-17-30-13-9-7-10-14-30)42-36(48)26-47-21-19-46(6)20-22-47/h7-16,28-29,32-35H,17-27H2,1-6H3,(H,42,48)(H,43,52)(H,44,50)(H,45,51)/t32-,33-,34-,35-,41?/m0/s1
• InChIKey: SIMLUQAKIYHKDR-MCYZQJMGSA-N
• XLogP: 2.50
• TPSA: 152.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (CID 89001840) is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCN(C)CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1.

What is the InChIKey of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is SIMLUQAKIYHKDR-MCYZQJMGSA-N. The full InChI is InChI=1S/C41H60N6O6/c1-28(2)23-33(37(49)41(5)27-53-41)43-40(52)35(25-31-15-11-8-12-16-31)45-39(51)34(24-29(3)4)44-38(50)32(18-17-30-13-9-7-10-14-30)42-36(48)26-47-21-19-46(6)20-22-47/h7-16,28-29,32-35H,17-27H2,1-6H3,(H,42,48)(H,43,52)(H,44,50)(H,45,51)/t32-,33-,34-,35-,41?/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 732.97 g/mol, XLogP of 2.50, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 89001840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).