[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate

C42H59N3O10 — CID 170122715

About [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate (PubChem CID 170122715) has the molecular formula C42H59N3O10 and a molecular weight of 765.95 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate
• PubChem CID: 170122715
• Molecular Formula: C42H59N3O10
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.42
• IUPAC Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate
• SMILES: CCN(CCO)c1ccc(C[C@@H](OC(=O)[C@H](CC2CC2)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC2CC2)C(=O)O[C@H](C)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C42H59N3O10/c1-8-45(22-23-46)33-20-18-31(19-21-33)26-36(54-40(50)35(25-30-16-17-30)44(7)41(51)55-42(3,4)5)37(47)43(6)34(24-29-14-15-29)39(49)53-28(2)38(48)52-27-32-12-10-9-11-13-32/h9-13,18-21,28-30,34-36,46H,8,14-17,22-27H2,1-7H3/t28-,34+,35+,36-/m1/s1
• InChIKey: ONIBAABDLLHYGV-SDINPPEVSA-N
• XLogP: 5.30
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate?

The IUPAC name of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate (CID 170122715) is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate.

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

The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate is CCN(CCO)c1ccc(C[C@@H](OC(=O)[C@H](CC2CC2)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC2CC2)C(=O)O[C@H](C)C(=O)OCc2ccccc2)cc1.

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

The InChIKey is ONIBAABDLLHYGV-SDINPPEVSA-N. The full InChI is InChI=1S/C42H59N3O10/c1-8-45(22-23-46)33-20-18-31(19-21-33)26-36(54-40(50)35(25-30-16-17-30)44(7)41(51)55-42(3,4)5)37(47)43(6)34(24-29-14-15-29)39(49)53-28(2)38(48)52-27-32-12-10-9-11-13-32/h9-13,18-21,28-30,34-36,46H,8,14-17,22-27H2,1-7H3/t28-,34+,35+,36-/m1/s1.

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

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate has a molecular weight of 765.95 g/mol, XLogP of 5.30, 20 rotatable bonds, 1 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)-3-cyclopropyl-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]propanoyl]-methylamino]propanoate is sourced from PubChem (CID 170122715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).