4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C34H37N3O7 — CID 88863278

About 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 88863278) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• PubChem CID: 88863278
• Molecular Formula: C34H37N3O7
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.26
• IUPAC Name: 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
• SMILES: C=C(NC(Cc1ccccc1)C(=O)C1(C)CO1)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H37N3O7/c1-23(35-28(31(40)34(2)22-44-34)19-25-14-8-4-9-15-25)27(18-24-12-6-3-7-13-24)36-32(41)29(20-30(38)39)37-33(42)43-21-26-16-10-5-11-17-26/h3-17,27-29,35H,1,18-22H2,2H3,(H,36,41)(H,37,42)(H,38,39)/t27-,28?,29?,34?/m0/s1
• InChIKey: ASKJSXKNGQLNPR-PBCCXDMCSA-N
• XLogP: 3.56
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The IUPAC name of 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 88863278) is 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

What is the SMILES notation for 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The canonical SMILES for 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is C=C(NC(Cc1ccccc1)C(=O)C1(C)CO1)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.

What is the InChIKey of 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

The InChIKey is ASKJSXKNGQLNPR-PBCCXDMCSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-23(35-28(31(40)34(2)22-44-34)19-25-14-8-4-9-15-25)27(18-24-12-6-3-7-13-24)36-32(41)29(20-30(38)39)37-33(42)43-21-26-16-10-5-11-17-26/h3-17,27-29,35H,1,18-22H2,2H3,(H,36,41)(H,37,42)(H,38,39)/t27-,28?,29?,34?/m0/s1.

What are the key properties of 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?

4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 599.68 g/mol, XLogP of 3.56, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-3-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbut-3-en-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 88863278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).