[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate

C44H41ClN2O7S — CID 168737532

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate (PubChem CID 168737532) has the molecular formula C44H41ClN2O7S and a molecular weight of 777.34 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
• PubChem CID: 168737532
• Molecular Formula: C44H41ClN2O7S
• Molecular Weight: 777.34 g/mol
• Exact Mass: 776.23
• IUPAC Name: [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
• SMILES: Cc1ccc(C(OC(=O)C[C@@H](C(=O)N2CCS(=O)(=O)CC2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1
• InChI: InChI=1S/C44H41ClN2O7S/c1-30-20-22-32(23-21-30)44(31-12-4-3-5-13-31,38-18-10-11-19-39(38)45)54-41(48)28-40(42(49)47-24-26-55(51,52)27-25-47)46(2)43(50)53-29-37-35-16-8-6-14-33(35)34-15-7-9-17-36(34)37/h3-23,37,40H,24-29H2,1-2H3/t40-,44?/m0/s1
• InChIKey: WQVGDFZFBSCRGJ-BMFLATFASA-N
• XLogP: 7.38
• TPSA: 110.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.34
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate?

The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate (CID 168737532) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate.

What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate?

The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate is Cc1ccc(C(OC(=O)C[C@@H](C(=O)N2CCS(=O)(=O)CC2)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2Cl)cc1.

What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate?

The InChIKey is WQVGDFZFBSCRGJ-BMFLATFASA-N. The full InChI is InChI=1S/C44H41ClN2O7S/c1-30-20-22-32(23-21-30)44(31-12-4-3-5-13-31,38-18-10-11-19-39(38)45)54-41(48)28-40(42(49)47-24-26-55(51,52)27-25-47)46(2)43(50)53-29-37-35-16-8-6-14-33(35)34-15-7-9-17-36(34)37/h3-23,37,40H,24-29H2,1-2H3/t40-,44?/m0/s1.

What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate?

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate has a molecular weight of 777.34 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 168737532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).