(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C38H46N2O8 — CID 59575430

About (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 59575430) has the molecular formula C38H46N2O8 and a molecular weight of 658.79 g/mol. Its IUPAC name is (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 59575430
• Molecular Formula: C38H46N2O8
• Molecular Weight: 658.79 g/mol
• Exact Mass: 658.33
• IUPAC Name: (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CC(C)C(OC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H46N2O8/c1-25(2)33(35(42)45-23-26-15-7-6-8-16-26)47-34(41)32(40-37(44)48-38(3,4)5)21-13-14-22-39-36(43)46-24-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,25,31-33H,13-14,21-24H2,1-5H3,(H,39,43)(H,40,44)
• InChIKey: XYNIHBPYYKODLN-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.79
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 59575430) is (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)C(OC(=O)C(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is XYNIHBPYYKODLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O8/c1-25(2)33(35(42)45-23-26-15-7-6-8-16-26)47-34(41)32(40-37(44)48-38(3,4)5)21-13-14-22-39-36(43)46-24-31-29-19-11-9-17-27(29)28-18-10-12-20-30(28)31/h6-12,15-20,25,31-33H,13-14,21-24H2,1-5H3,(H,39,43)(H,40,44).

What are the key properties of (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 658.79 g/mol, XLogP of 6.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 59575430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).