phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate

C36H54N2O11 — CID 11802766

About phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate

phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate (PubChem CID 11802766) has the molecular formula C36H54N2O11 and a molecular weight of 690.83 g/mol. Its IUPAC name is phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate.

Molecular Properties

• Compound Name: phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
• PubChem CID: 11802766
• Molecular Formula: C36H54N2O11
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.37
• IUPAC Name: phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate
• SMILES: CC[C@@H](C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(C)(C)O)C(=O)OCC(=O)c1ccccc1
• InChI: InChI=1S/C36H54N2O11/c1-9-23(2)29(32(42)46-22-27(39)24-16-12-10-13-17-24)48-33(43)30(36(6,7)45)38(8)31(41)26(37-34(44)49-35(3,4)5)20-21-28(40)47-25-18-14-11-15-19-25/h10,12-13,16-17,23,25-26,29-30,45H,9,11,14-15,18-22H2,1-8H3,(H,37,44)/t23-,26+,29-,30-/m1/s1
• InChIKey: DBGPMEYIKBZRQP-UOSAEKHLSA-N
• XLogP: 4.52
• TPSA: 174.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?

The IUPAC name of phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate (CID 11802766) is phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate.

What is the SMILES notation for phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?

The canonical SMILES for phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate is CC[C@@H](C)[C@@H](OC(=O)[C@@H](N(C)C(=O)[C@H](CCC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(C)(C)O)C(=O)OCC(=O)c1ccccc1.

What is the InChIKey of phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?

The InChIKey is DBGPMEYIKBZRQP-UOSAEKHLSA-N. The full InChI is InChI=1S/C36H54N2O11/c1-9-23(2)29(32(42)46-22-27(39)24-16-12-10-13-17-24)48-33(43)30(36(6,7)45)38(8)31(41)26(37-34(44)49-35(3,4)5)20-21-28(40)47-25-18-14-11-15-19-25/h10,12-13,16-17,23,25-26,29-30,45H,9,11,14-15,18-22H2,1-8H3,(H,37,44)/t23-,26+,29-,30-/m1/s1.

What are the key properties of phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate?

phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate has a molecular weight of 690.83 g/mol, XLogP of 4.52, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for phenacyl (2R,3R)-2-[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-methylamino]-3-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoate is sourced from PubChem (CID 11802766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).