dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate

C43H46N2O9 — CID 166162374

About dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate

dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 166162374) has the molecular formula C43H46N2O9 and a molecular weight of 734.85 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 166162374
• Molecular Formula: C43H46N2O9
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.32
• IUPAC Name: dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C43H46N2O9/c1-43(2,3)54-41(49)37(45-42(50)53-28-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35)22-24-38(46)44-36(40(48)52-27-30-16-8-5-9-17-30)23-25-39(47)51-26-29-14-6-4-7-15-29/h4-21,35-37H,22-28H2,1-3H3,(H,44,46)(H,45,50)/t36-,37-/m0/s1
• InChIKey: LSGNNUIWZGKLOP-BCRBLDSWSA-N
• XLogP: 6.77
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	6.77
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 dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate (CID 166162374) is dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

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

What is the InChIKey of dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is LSGNNUIWZGKLOP-BCRBLDSWSA-N. The full InChI is InChI=1S/C43H46N2O9/c1-43(2,3)54-41(49)37(45-42(50)53-28-35-33-20-12-10-18-31(33)32-19-11-13-21-34(32)35)22-24-38(46)44-36(40(48)52-27-30-16-8-5-9-17-30)23-25-39(47)51-26-29-14-6-4-7-15-29/h4-21,35-37H,22-28H2,1-3H3,(H,44,46)(H,45,50)/t36-,37-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 734.85 g/mol, XLogP of 6.77, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 166162374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).