[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C41H37ClN2O5 — CID 168737538

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 168737538) has the molecular formula C41H37ClN2O5 and a molecular weight of 673.21 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 168737538
• Molecular Formula: C41H37ClN2O5
• Molecular Weight: 673.21 g/mol
• Exact Mass: 672.24
• IUPAC Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: Cc1ccc(C(OC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N(C)C)(c2ccccc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C41H37ClN2O5/c1-27-21-23-29(24-22-27)41(28-13-5-4-6-14-28,35-19-11-12-20-36(35)42)49-38(45)25-37(39(46)44(2)3)43-40(47)48-26-34-32-17-9-7-15-30(32)31-16-8-10-18-33(31)34/h4-24,34,37H,25-26H2,1-3H3,(H,43,47)/t37-,41?/m0/s1
• InChIKey: DVIJYWJTFAKFQU-ZGLUAFTOSA-N
• XLogP: 7.87
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.21
LogP ≤ 5	7.87
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)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 168737538) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is Cc1ccc(C(OC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N(C)C)(c2ccccc2)c2ccccc2Cl)cc1.

What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is DVIJYWJTFAKFQU-ZGLUAFTOSA-N. The full InChI is InChI=1S/C41H37ClN2O5/c1-27-21-23-29(24-22-27)41(28-13-5-4-6-14-28,35-19-11-12-20-36(35)42)49-38(45)25-37(39(46)44(2)3)43-40(47)48-26-34-32-17-9-7-15-30(32)31-16-8-10-18-33(31)34/h4-24,34,37H,25-26H2,1-3H3,(H,43,47)/t37-,41?/m0/s1.

What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 673.21 g/mol, XLogP of 7.87, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 168737538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).