butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C37H43N3O8 — CID 89404287

About butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 89404287) has the molecular formula C37H43N3O8 and a molecular weight of 657.76 g/mol. Its IUPAC name is butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

• Compound Name: butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
• PubChem CID: 89404287
• Molecular Formula: C37H43N3O8
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.31
• IUPAC Name: butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
• SMILES: CCCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C37H43N3O8/c1-3-4-20-46-32(41)23-31(40-36(45)47-24-28-18-12-7-13-19-28)35(44)39-30(22-27-16-10-6-11-17-27)34(43)38-29(33(42)37(2)25-48-37)21-26-14-8-5-9-15-26/h5-19,29-31H,3-4,20-25H2,1-2H3,(H,38,43)(H,39,44)(H,40,45)/t29-,30?,31-,37+/m0/s1
• InChIKey: QHDGJFKTEOQZSZ-MNZOMWRJSA-N
• XLogP: 3.83
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The IUPAC name of butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 89404287) is butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

What is the SMILES notation for butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The canonical SMILES for butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is CCCCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1.

What is the InChIKey of butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

The InChIKey is QHDGJFKTEOQZSZ-MNZOMWRJSA-N. The full InChI is InChI=1S/C37H43N3O8/c1-3-4-20-46-32(41)23-31(40-36(45)47-24-28-18-12-7-13-19-28)35(44)39-30(22-27-16-10-6-11-17-27)34(43)38-29(33(42)37(2)25-48-37)21-26-14-8-5-9-15-26/h5-19,29-31H,3-4,20-25H2,1-2H3,(H,38,43)(H,39,44)(H,40,45)/t29-,30?,31-,37+/m0/s1.

What are the key properties of butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?

butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 657.76 g/mol, XLogP of 3.83, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-4-[[1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 89404287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).