[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate

C42H60N4O10 — CID 130332434

About [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate (PubChem CID 130332434) has the molecular formula C42H60N4O10 and a molecular weight of 780.96 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate.

Molecular Properties

• Compound Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate
• PubChem CID: 130332434
• Molecular Formula: C42H60N4O10
• Molecular Weight: 780.96 g/mol
• Exact Mass: 780.43
• IUPAC Name: [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate
• SMILES: CC(C)CC[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(N2CCOCC2)nc1)OC(=O)[C@H](CC1CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H60N4O10/c1-28(2)14-18-33(39(49)54-29(3)38(48)53-27-31-12-10-9-11-13-31)44(7)37(47)35(25-32-17-19-36(43-26-32)46-20-22-52-23-21-46)55-40(50)34(24-30-15-16-30)45(8)41(51)56-42(4,5)6/h9-13,17,19,26,28-30,33-35H,14-16,18,20-25,27H2,1-8H3/t29-,33+,34+,35-/m1/s1
• InChIKey: GFKWXCOYEQZBEU-OGICNVKRSA-N
• XLogP: 5.35
• TPSA: 154.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.96
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate?

The IUPAC name of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate (CID 130332434) is [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate.

What is the SMILES notation for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate?

The canonical SMILES for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate is CC(C)CC[C@@H](C(=O)O[C@H](C)C(=O)OCc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc(N2CCOCC2)nc1)OC(=O)[C@H](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-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate?

The InChIKey is GFKWXCOYEQZBEU-OGICNVKRSA-N. The full InChI is InChI=1S/C42H60N4O10/c1-28(2)14-18-33(39(49)54-29(3)38(48)53-27-31-12-10-9-11-13-31)44(7)37(47)35(25-32-17-19-36(43-26-32)46-20-22-52-23-21-46)55-40(50)34(24-30-15-16-30)45(8)41(51)56-42(4,5)6/h9-13,17,19,26,28-30,33-35H,14-16,18,20-25,27H2,1-8H3/t29-,33+,34+,35-/m1/s1.

What are the key properties of [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate?

[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate has a molecular weight of 780.96 g/mol, XLogP of 5.35, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-2-[[(2R)-2-[(2S)-3-cyclopropyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxy-3-(6-morpholin-4-yl-3-pyridinyl)propanoyl]-methylamino]-5-methylhexanoate is sourced from PubChem (CID 130332434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).