4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid

C39H39N3O4S2 — CID 70306215

About 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid

4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid (PubChem CID 70306215) has the molecular formula C39H39N3O4S2 and a molecular weight of 677.89 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid
• PubChem CID: 70306215
• Molecular Formula: C39H39N3O4S2
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.24
• IUPAC Name: 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CNc1ccc(C(=O)O)c(-c2nccs2)c1
• InChI: InChI=1S/C39H39N3O4S2/c1-38(2,3)46-37(45)42-26-32(24-31(42)25-41-30-19-20-33(36(43)44)34(23-30)35-40-21-22-47-35)48-39(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-23,31-32,41H,24-26H2,1-3H3,(H,43,44)/t31-,32-/m0/s1
• InChIKey: SKWPCQKJNCXNOK-ACHIHNKUSA-N
• XLogP: 9.02
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
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 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid?

The IUPAC name of 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid (CID 70306215) is 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid.

What is the SMILES notation for 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid?

The canonical SMILES for 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid is CC(C)(C)OC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CNc1ccc(C(=O)O)c(-c2nccs2)c1.

What is the InChIKey of 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid?

The InChIKey is SKWPCQKJNCXNOK-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H39N3O4S2/c1-38(2,3)46-37(45)42-26-32(24-31(42)25-41-30-19-20-33(36(43)44)34(23-30)35-40-21-22-47-35)48-39(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-23,31-32,41H,24-26H2,1-3H3,(H,43,44)/t31-,32-/m0/s1.

What are the key properties of 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid?

4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid has a molecular weight of 677.89 g/mol, XLogP of 9.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]-2-(1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 70306215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).