[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C42H47F3N6O8 — CID 59013389

About [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 59013389) has the molecular formula C42H47F3N6O8 and a molecular weight of 820.87 g/mol. Its IUPAC name is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 59013389
• Molecular Formula: C42H47F3N6O8
• Molecular Weight: 820.87 g/mol
• Exact Mass: 820.34
• IUPAC Name: [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1
• InChI: InChI=1S/C42H47F3N6O8/c43-42(44,45)30-16-6-5-15-28(30)23-33(49-40(55)57-26-27-13-3-1-4-14-27)39(54)51-25-29(58-41(56)50-21-11-2-12-22-50)24-34(51)37(53)47-32(18-9-10-20-46)36(52)38-48-31-17-7-8-19-35(31)59-38/h1,3-8,13-17,19,29,32-34H,2,9-12,18,20-26,46H2,(H,47,53)(H,49,55)/t29-,32+,33-,34+/m1/s1
• InChIKey: QSNUDSAAGURKBX-KOTXVPMFSA-N
• XLogP: 5.77
• TPSA: 186.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.87
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 59013389) is [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2o1.

What is the InChIKey of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is QSNUDSAAGURKBX-KOTXVPMFSA-N. The full InChI is InChI=1S/C42H47F3N6O8/c43-42(44,45)30-16-6-5-15-28(30)23-33(49-40(55)57-26-27-13-3-1-4-14-27)39(54)51-25-29(58-41(56)50-21-11-2-12-22-50)24-34(51)37(53)47-32(18-9-10-20-46)36(52)38-48-31-17-7-8-19-35(31)59-38/h1,3-8,13-17,19,29,32-34H,2,9-12,18,20-26,46H2,(H,47,53)(H,49,55)/t29-,32+,33-,34+/m1/s1.

What are the key properties of [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 820.87 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 59013389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).