[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate

C42H59N3O10 — CID 139409277

About [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate (PubChem CID 139409277) has the molecular formula C42H59N3O10 and a molecular weight of 765.94 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate
• PubChem CID: 139409277
• Molecular Formula: C42H59N3O10
• Molecular Weight: 765.94 g/mol
• Exact Mass: 765.42
• IUPAC Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate
• SMILES: CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(N2CCOCC2)cc1)OC(=O)C(CC1CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H59N3O10/c1-28(2)24-34(39(48)53-29(3)38(47)52-27-32-12-10-9-11-13-32)43(7)37(46)36(26-31-16-18-33(19-17-31)45-20-22-51-23-21-45)54-40(49)35(25-30-14-15-30)44(8)41(50)55-42(4,5)6/h9-13,16-19,28-30,34-36H,14-15,20-27H2,1-8H3/t29-,34+,35?,36-/m1/s1
• InChIKey: JWZSCKYDZBMPPN-FNFKYIIWSA-N
• XLogP: 5.56
• TPSA: 141.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate?

The IUPAC name of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate (CID 139409277) is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate.

What is the SMILES notation for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate?

The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate is CC(C)C[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(N2CCOCC2)cc1)OC(=O)C(CC1CC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate?

The InChIKey is JWZSCKYDZBMPPN-FNFKYIIWSA-N. The full InChI is InChI=1S/C42H59N3O10/c1-28(2)24-34(39(48)53-29(3)38(47)52-27-32-12-10-9-11-13-32)43(7)37(46)36(26-31-16-18-33(19-17-31)45-20-22-51-23-21-45)54-40(49)35(25-30-14-15-30)44(8)41(50)55-42(4,5)6/h9-13,16-19,28-30,34-36H,14-15,20-27H2,1-8H3/t29-,34+,35?,36-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate?

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate has a molecular weight of 765.94 g/mol, XLogP of 5.56, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(4-morpholin-4-ylphenyl)propanoyl]-methylamino]-4-methylpentanoate is sourced from PubChem (CID 139409277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).