tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate

C28H40N2O4Se — CID 102155876

About tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate (PubChem CID 102155876) has the molecular formula C28H40N2O4Se and a molecular weight of 547.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
• PubChem CID: 102155876
• Molecular Formula: C28H40N2O4Se
• Molecular Weight: 547.60 g/mol
• Exact Mass: 548.22
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](C[Se]C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C28H40N2O4Se/c1-27(2,3)33-25(31)29-23(17-21-13-9-7-10-14-21)19-35-20-24(18-22-15-11-8-12-16-22)30-26(32)34-28(4,5)6/h7-16,23-24H,17-20H2,1-6H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1
• InChIKey: BQLMJANWFYPFQK-ZEQRLZLVSA-N
• XLogP: 5.80
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate (CID 102155876) is tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C[Se]C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate?

The InChIKey is BQLMJANWFYPFQK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H40N2O4Se/c1-27(2,3)33-25(31)29-23(17-21-13-9-7-10-14-21)19-35-20-24(18-22-15-11-8-12-16-22)30-26(32)34-28(4,5)6/h7-16,23-24H,17-20H2,1-6H3,(H,29,31)(H,30,32)/t23-,24-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate has a molecular weight of 547.60 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 102155876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).