(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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide

C45H63N7O7 — CID 144562160

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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (PubChem CID 144562160) has the molecular formula C45H63N7O7 and a molecular weight of 814.04 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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• PubChem CID: 144562160
• Molecular Formula: C45H63N7O7
• Molecular Weight: 814.04 g/mol
• Exact Mass: 813.48
• 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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1cc(CN2CCN(C)CC2)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1
• InChI: InChI=1S/C45H63N7O7/c1-30(2)23-37(41(54)45(5)29-58-45)47-44(57)39(25-33-15-11-8-12-16-33)49-43(56)38(24-31(3)4)48-42(55)36(18-17-32-13-9-7-10-14-32)46-40(53)27-34-26-35(59-50-34)28-52-21-19-51(6)20-22-52/h7-16,26,30-31,36-39H,17-25,27-29H2,1-6H3,(H,46,53)(H,47,57)(H,48,55)(H,49,56)/t36-,37-,38-,39-,45?/m0/s1
• InChIKey: CTGLZKNIMRNANN-XBBGAUEUSA-N
• XLogP: 3.23
• TPSA: 178.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.04
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide (CID 144562160) 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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1cc(CN2CCN(C)CC2)on1)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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide?

The InChIKey is CTGLZKNIMRNANN-XBBGAUEUSA-N. The full InChI is InChI=1S/C45H63N7O7/c1-30(2)23-37(41(54)45(5)29-58-45)47-44(57)39(25-33-15-11-8-12-16-33)49-43(56)38(24-31(3)4)48-42(55)36(18-17-32-13-9-7-10-14-32)46-40(53)27-34-26-35(59-50-34)28-52-21-19-51(6)20-22-52/h7-16,26,30-31,36-39H,17-25,27-29H2,1-6H3,(H,46,53)(H,47,57)(H,48,55)(H,49,56)/t36-,37-,38-,39-,45?/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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide has a molecular weight of 814.04 g/mol, XLogP of 3.23, 22 rotatable bonds, 4 hydrogen bond donors, and 10 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-[5-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 144562160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).