[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C41H38ClNO4S2 — CID 102507999

About [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 102507999) has the molecular formula C41H38ClNO4S2 and a molecular weight of 708.35 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 102507999
• Molecular Formula: C41H38ClNO4S2
• Molecular Weight: 708.35 g/mol
• Exact Mass: 707.19
• IUPAC Name: [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: CC(C)(C)SSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
• InChI: InChI=1S/C41H38ClNO4S2/c1-40(2,3)49-48-27-37(43-39(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)38(44)47-41(28-16-6-4-7-17-28,29-18-8-5-9-19-29)35-24-14-15-25-36(35)42/h4-25,34,37H,26-27H2,1-3H3,(H,43,45)/t37-/m0/s1
• InChIKey: FVNOKZNCQSYURM-QNGWXLTQSA-N
• XLogP: 10.26
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.35
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 102507999) is [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)SSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.

What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is FVNOKZNCQSYURM-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H38ClNO4S2/c1-40(2,3)49-48-27-37(43-39(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34)38(44)47-41(28-16-6-4-7-17-28,29-18-8-5-9-19-29)35-24-14-15-25-36(35)42/h4-25,34,37H,26-27H2,1-3H3,(H,43,45)/t37-/m0/s1.

What are the key properties of [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 708.35 g/mol, XLogP of 10.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102507999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).