benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate

C33H45N3O5 — CID 89313245

About benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 89313245) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 89313245
• Molecular Formula: C33H45N3O5
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C33H45N3O5/c1-22(2)17-27(24(5)34-28(30(37)33(6)21-41-33)19-25-13-9-7-10-14-25)35-31(38)29(18-23(3)4)36-32(39)40-20-26-15-11-8-12-16-26/h7-16,22-23,27-29,34H,5,17-21H2,1-4,6H3,(H,35,38)(H,36,39)/t27-,28+,29+,33-/m1/s1
• InChIKey: IRASOJMIWDLHIZ-UUQNIDNHSA-N
• XLogP: 4.93
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
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 benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 89313245) is benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate is C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is IRASOJMIWDLHIZ-UUQNIDNHSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-22(2)17-27(24(5)34-28(30(37)33(6)21-41-33)19-25-13-9-7-10-14-25)35-31(38)29(18-23(3)4)36-32(39)40-20-26-15-11-8-12-16-26/h7-16,22-23,27-29,34H,5,17-21H2,1-4,6H3,(H,35,38)(H,36,39)/t27-,28+,29+,33-/m1/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 563.74 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-[[(3R)-5-methyl-2-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 89313245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).