[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C48H61N5O10 — CID 58473859

About [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 58473859) has the molecular formula C48H61N5O10 and a molecular weight of 868.04 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• PubChem CID: 58473859
• Molecular Formula: C48H61N5O10
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.44
• IUPAC Name: [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1
• InChI: InChI=1S/C48H61N5O10/c1-48(2,3)63-45(57)49-26-14-13-21-35(42(55)43-50-37-22-11-12-23-41(37)62-43)29-40(54)39-30-36(61-47(59)52-27-15-6-16-28-52)31-53(39)44(56)38(25-24-33-17-7-4-8-18-33)51-46(58)60-32-34-19-9-5-10-20-34/h4-5,7-12,17-20,22-23,35-36,38-39,42,55H,6,13-16,21,24-32H2,1-3H3,(H,49,57)(H,51,58)/t35-,36-,38-,39+,42?/m1/s1
• InChIKey: QHWHMDNTFPADSE-QQBKAPOASA-N
• XLogP: 7.65
• TPSA: 189.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The IUPAC name of [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 58473859) is [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The canonical SMILES for [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1.

What is the InChIKey of [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

The InChIKey is QHWHMDNTFPADSE-QQBKAPOASA-N. The full InChI is InChI=1S/C48H61N5O10/c1-48(2,3)63-45(57)49-26-14-13-21-35(42(55)43-50-37-22-11-12-23-41(37)62-43)29-40(54)39-30-36(61-47(59)52-27-15-6-16-28-52)31-53(39)44(56)38(25-24-33-17-7-4-8-18-33)51-46(58)60-32-34-19-9-5-10-20-34/h4-5,7-12,17-20,22-23,35-36,38-39,42,55H,6,13-16,21,24-32H2,1-3H3,(H,49,57)(H,51,58)/t35-,36-,38-,39+,42?/m1/s1.

What are the key properties of [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?

[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 868.04 g/mol, XLogP of 7.65, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 58473859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).