benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C36H42N2O8 — CID 15513782

About benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 15513782) has the molecular formula C36H42N2O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
• PubChem CID: 15513782
• Molecular Formula: C36H42N2O8
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.29
• IUPAC Name: benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H42N2O8/c1-35(2,3)45-31(39)27(37-33(41)46-36(4,5)6)22-28-32(40)44-30(26-20-14-9-15-21-26)29(25-18-12-8-13-19-25)38(28)34(42)43-23-24-16-10-7-11-17-24/h7-21,27-30H,22-23H2,1-6H3,(H,37,41)/t27-,28+,29+,30-/m0/s1
• InChIKey: NVFRRASGHLAIOG-KJHMZRPRSA-N
• XLogP: 6.66
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?

The IUPAC name of benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 15513782) is benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

What is the SMILES notation for benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?

The canonical SMILES for benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N[C@@H](C[C@@H]1C(=O)O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?

The InChIKey is NVFRRASGHLAIOG-KJHMZRPRSA-N. The full InChI is InChI=1S/C36H42N2O8/c1-35(2,3)45-31(39)27(37-33(41)46-36(4,5)6)22-28-32(40)44-30(26-20-14-9-15-21-26)29(25-18-12-8-13-19-25)38(28)34(42)43-23-24-16-10-7-11-17-24/h7-21,27-30H,22-23H2,1-6H3,(H,37,41)/t27-,28+,29+,30-/m0/s1.

What are the key properties of benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?

benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 630.74 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 15513782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).