1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

C41H48N2O9 — CID 42624902

About 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate

1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (PubChem CID 42624902) has the molecular formula C41H48N2O9 and a molecular weight of 712.84 g/mol. Its IUPAC name is 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
• PubChem CID: 42624902
• Molecular Formula: C41H48N2O9
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.34
• IUPAC Name: 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H48N2O9/c1-41(2,3)52-37(45)24-35(43-40(48)50-26-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33)38(46)42-34(39(47)49-25-27-14-6-4-7-15-27)22-23-36(44)51-28-16-8-5-9-17-28/h4,6-7,10-15,18-21,28,33-35H,5,8-9,16-17,22-26H2,1-3H3,(H,42,46)(H,43,48)/t34-,35-/m0/s1
• InChIKey: YYELJEQIAIZDDZ-PXLJZGITSA-N
• XLogP: 6.51
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

The IUPAC name of 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate (CID 42624902) is 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate.

What is the SMILES notation for 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

The canonical SMILES for 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(=O)OC1CCCCC1)C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

The InChIKey is YYELJEQIAIZDDZ-PXLJZGITSA-N. The full InChI is InChI=1S/C41H48N2O9/c1-41(2,3)52-37(45)24-35(43-40(48)50-26-33-31-20-12-10-18-29(31)30-19-11-13-21-32(30)33)38(46)42-34(39(47)49-25-27-14-6-4-7-15-27)22-23-36(44)51-28-16-8-5-9-17-28/h4,6-7,10-15,18-21,28,33-35H,5,8-9,16-17,22-26H2,1-3H3,(H,42,46)(H,43,48)/t34-,35-/m0/s1.

What are the key properties of 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate?

1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate has a molecular weight of 712.84 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate is sourced from PubChem (CID 42624902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).