[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C42H39N3O6S — CID 51341565

About [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 51341565) has the molecular formula C42H39N3O6S and a molecular weight of 713.86 g/mol. Its IUPAC name is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• PubChem CID: 51341565
• Molecular Formula: C42H39N3O6S
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.26
• IUPAC Name: [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
• SMILES: CNC(=O)c1ccc(C(OC(=O)[C@H](CSCNC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C42H39N3O6S/c1-28(46)44-27-52-26-38(45-41(49)50-25-37-35-19-11-9-17-33(35)34-18-10-12-20-36(34)37)40(48)51-42(30-13-5-3-6-14-30,31-15-7-4-8-16-31)32-23-21-29(22-24-32)39(47)43-2/h3-24,37-38H,25-27H2,1-2H3,(H,43,47)(H,44,46)(H,45,49)/t38-/m0/s1
• InChIKey: GOTFQWWTRFZLDS-LHEWISCISA-N
• XLogP: 6.62
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The IUPAC name of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 51341565) is [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The canonical SMILES for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CNC(=O)c1ccc(C(OC(=O)[C@H](CSCNC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

The InChIKey is GOTFQWWTRFZLDS-LHEWISCISA-N. The full InChI is InChI=1S/C42H39N3O6S/c1-28(46)44-27-52-26-38(45-41(49)50-25-37-35-19-11-9-17-33(35)34-18-10-12-20-36(34)37)40(48)51-42(30-13-5-3-6-14-30,31-15-7-4-8-16-31)32-23-21-29(22-24-32)39(47)43-2/h3-24,37-38H,25-27H2,1-2H3,(H,43,47)(H,44,46)(H,45,49)/t38-/m0/s1.

What are the key properties of [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?

[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 713.86 g/mol, XLogP of 6.62, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2R)-3-(acetamidomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 51341565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).