benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate

C32H44N2O8Se2 — CID 46216918

About benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate

benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate (PubChem CID 46216918) has the molecular formula C32H44N2O8Se2 and a molecular weight of 742.63 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate.

Molecular Properties

• Compound Name: benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
• PubChem CID: 46216918
• Molecular Formula: C32H44N2O8Se2
• Molecular Weight: 742.63 g/mol
• Exact Mass: 744.14
• IUPAC Name: benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
• SMILES: C[C@H]([Se][Se][C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H44N2O8Se2/c1-21(25(33-29(37)41-31(3,4)5)27(35)39-19-23-15-11-9-12-16-23)43-44-22(2)26(34-30(38)42-32(6,7)8)28(36)40-20-24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3,(H,33,37)(H,34,38)/t21-,22-,25-,26-/m0/s1
• InChIKey: PPOBSEAOYHMRRW-JPMIEVGJSA-N
• XLogP: 5.20
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate?

The IUPAC name of benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate (CID 46216918) is benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate.

What is the SMILES notation for benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate?

The canonical SMILES for benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate is C[C@H]([Se][Se][C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate?

The InChIKey is PPOBSEAOYHMRRW-JPMIEVGJSA-N. The full InChI is InChI=1S/C32H44N2O8Se2/c1-21(25(33-29(37)41-31(3,4)5)27(35)39-19-23-15-11-9-12-16-23)43-44-22(2)26(34-30(38)42-32(6,7)8)28(36)40-20-24-17-13-10-14-18-24/h9-18,21-22,25-26H,19-20H2,1-8H3,(H,33,37)(H,34,38)/t21-,22-,25-,26-/m0/s1.

What are the key properties of benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate?

benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate has a molecular weight of 742.63 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate is sourced from PubChem (CID 46216918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).