tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

C45H68N4O8S — CID 178012707

About tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 178012707) has the molecular formula C45H68N4O8S and a molecular weight of 825.13 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 178012707
• Molecular Formula: C45H68N4O8S
• Molecular Weight: 825.13 g/mol
• Exact Mass: 824.48
• IUPAC Name: tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H](Cc1cccc(NCSNc2cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C45H68N4O8S/c1-42(2,3)54-38(50)36(32-19-21-48(27-32)40(52)56-44(7,8)9)25-30-15-13-17-34(23-30)46-29-58-47-35-18-14-16-31(24-35)26-37(39(51)55-43(4,5)6)33-20-22-49(28-33)41(53)57-45(10,11)12/h13-18,23-24,32-33,36-37,46-47H,19-22,25-29H2,1-12H3/t32-,33-,36-,37-/m0/s1
• InChIKey: VPZYYXQJVWFNDE-SEXBWERRSA-N
• XLogP: 9.33
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.13
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate (CID 178012707) is tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@@H](Cc1cccc(NCSNc2cccc(C[C@H](C(=O)OC(C)(C)C)[C@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is VPZYYXQJVWFNDE-SEXBWERRSA-N. The full InChI is InChI=1S/C45H68N4O8S/c1-42(2,3)54-38(50)36(32-19-21-48(27-32)40(52)56-44(7,8)9)25-30-15-13-17-34(23-30)46-29-58-47-35-18-14-16-31(24-35)26-37(39(51)55-43(4,5)6)33-20-22-49(28-33)41(53)57-45(10,11)12/h13-18,23-24,32-33,36-37,46-47H,19-22,25-29H2,1-12H3/t32-,33-,36-,37-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 825.13 g/mol, XLogP of 9.33, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-[3-[[3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3-oxopropyl]anilino]sulfanylmethylamino]phenyl]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178012707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).