1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

C44H42ClNO6 — CID 176765633

About 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (PubChem CID 176765633) has the molecular formula C44H42ClNO6 and a molecular weight of 716.27 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
• PubChem CID: 176765633
• Molecular Formula: C44H42ClNO6
• Molecular Weight: 716.27 g/mol
• Exact Mass: 715.27
• IUPAC Name: 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
• SMILES: Cc1ccc(C(OC(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C44H42ClNO6/c1-29-22-24-31(25-23-29)44(30-14-6-5-7-15-30,37-20-12-13-21-38(37)45)51-40(47)27-26-39(41(48)52-43(2,3)4)46-42(49)50-28-36-34-18-10-8-16-32(34)33-17-9-11-19-35(33)36/h5-25,36,39H,26-28H2,1-4H3,(H,46,49)/t39-,44?/m1/s1
• InChIKey: GGZBDGXTVDRZEN-AEVARHPNSA-N
• XLogP: 9.51
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.27
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

The IUPAC name of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (CID 176765633) is 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

What is the SMILES notation for 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

The canonical SMILES for 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is Cc1ccc(C(OC(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.

What is the InChIKey of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

The InChIKey is GGZBDGXTVDRZEN-AEVARHPNSA-N. The full InChI is InChI=1S/C44H42ClNO6/c1-29-22-24-31(25-23-29)44(30-14-6-5-7-15-30,37-20-12-13-21-38(37)45)51-40(47)27-26-39(41(48)52-43(2,3)4)46-42(49)50-28-36-34-18-10-8-16-32(34)33-17-9-11-19-35(33)36/h5-25,36,39H,26-28H2,1-4H3,(H,46,49)/t39-,44?/m1/s1.

What are the key properties of 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?

1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate has a molecular weight of 716.27 g/mol, XLogP of 9.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 176765633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).