[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C47H47ClN2O5 — CID 175256760

About [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 175256760) has the molecular formula C47H47ClN2O5 and a molecular weight of 755.36 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 175256760
• Molecular Formula: C47H47ClN2O5
• Molecular Weight: 755.36 g/mol
• Exact Mass: 754.32
• IUPAC Name: [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: CC(C)(C)C1CCN(C(=O)[C@H](CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2Cl)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1
• InChI: InChI=1S/C47H47ClN2O5/c1-46(2,3)32-26-28-50(29-27-32)44(52)42(49-45(53)54-31-39-37-22-12-10-20-35(37)36-21-11-13-23-38(36)39)30-43(51)55-47(33-16-6-4-7-17-33,34-18-8-5-9-19-34)40-24-14-15-25-41(40)48/h4-25,32,39,42H,26-31H2,1-3H3,(H,49,53)/t42-/m0/s1
• InChIKey: UBOVLWSWYDJDMM-WBCKFURZSA-N
• XLogP: 9.76
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.36
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 175256760) is [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is CC(C)(C)C1CCN(C(=O)[C@H](CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2Cl)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.

What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is UBOVLWSWYDJDMM-WBCKFURZSA-N. The full InChI is InChI=1S/C47H47ClN2O5/c1-46(2,3)32-26-28-50(29-27-32)44(52)42(49-45(53)54-31-39-37-22-12-10-20-35(37)36-21-11-13-23-38(36)39)30-43(51)55-47(33-16-6-4-7-17-33,34-18-8-5-9-19-34)40-24-14-15-25-41(40)48/h4-25,32,39,42H,26-31H2,1-3H3,(H,49,53)/t42-/m0/s1.

What are the key properties of [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 755.36 g/mol, XLogP of 9.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 175256760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).