[(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate

C36H58N2O9 — CID 170287476

About [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate

[(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate (PubChem CID 170287476) has the molecular formula C36H58N2O9 and a molecular weight of 662.87 g/mol. Its IUPAC name is [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate
• PubChem CID: 170287476
• Molecular Formula: C36H58N2O9
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.41
• IUPAC Name: [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate
• SMILES: CCCCOC(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc1ccc(C)cc1)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H58N2O9/c1-13-14-19-44-32(40)26(7)45-33(41)28(20-23(2)3)37(11)31(39)30(22-27-17-15-25(6)16-18-27)46-34(42)29(21-24(4)5)38(12)35(43)47-36(8,9)10/h15-18,23-24,26,28-30H,13-14,19-22H2,1-12H3/t26-,28+,29+,30-/m1/s1
• InChIKey: IIDNFWWSXXPXMF-HPWVJBTOSA-N
• XLogP: 5.88
• TPSA: 128.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate?

The IUPAC name of [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate (CID 170287476) is [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate.

What is the SMILES notation for [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate?

The canonical SMILES for [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate is CCCCOC(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc1ccc(C)cc1)OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate?

The InChIKey is IIDNFWWSXXPXMF-HPWVJBTOSA-N. The full InChI is InChI=1S/C36H58N2O9/c1-13-14-19-44-32(40)26(7)45-33(41)28(20-23(2)3)37(11)31(39)30(22-27-17-15-25(6)16-18-27)46-34(42)29(21-24(4)5)38(12)35(43)47-36(8,9)10/h15-18,23-24,26,28-30H,13-14,19-22H2,1-12H3/t26-,28+,29+,30-/m1/s1.

What are the key properties of [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate?

[(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate has a molecular weight of 662.87 g/mol, XLogP of 5.88, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate is sourced from PubChem (CID 170287476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).