tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate

C69H80N4O9 — CID 129050112

About tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate

tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate (PubChem CID 129050112) has the molecular formula C69H80N4O9 and a molecular weight of 1109.42 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate
• PubChem CID: 129050112
• Molecular Formula: C69H80N4O9
• Molecular Weight: 1109.42 g/mol
• Exact Mass: 1108.59
• IUPAC Name: tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)CCOc1ccc(CCN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccc(-c5ccc(-c6ccccc6NC(=O)OC6C[C@@H]7CN(Cc8cccc(CCC(=O)OC(C)(C)C)c8)C[C@@H]7C6)cc5)cc4)C[C@H]3C2)cc1
• InChI: InChI=1S/C69H80N4O9/c1-68(2,3)81-64(74)31-20-47-12-11-13-48(36-47)41-73-44-55-39-59(40-56(55)45-73)80-67(77)71-63-17-10-8-15-61(63)52-27-23-50(24-28-52)49-21-25-51(26-22-49)60-14-7-9-16-62(60)70-66(76)79-58-37-53-42-72(43-54(53)38-58)34-32-46-18-29-57(30-19-46)78-35-33-65(75)82-69(4,5)6/h7-19,21-30,36,53-56,58-59H,20,31-35,37-45H2,1-6H3,(H,70,76)(H,71,77)/t53-,54+,55-,56+,58?,59?
• InChIKey: IWSOIXUKHCGUEI-CXZYJZJNSA-N
• XLogP: 14.03
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.42
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate (CID 129050112) is tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate is CC(C)(C)OC(=O)CCOc1ccc(CCN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccc(-c5ccc(-c6ccccc6NC(=O)OC6C[C@@H]7CN(Cc8cccc(CCC(=O)OC(C)(C)C)c8)C[C@@H]7C6)cc5)cc4)C[C@H]3C2)cc1.

What is the InChIKey of tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate?

The InChIKey is IWSOIXUKHCGUEI-CXZYJZJNSA-N. The full InChI is InChI=1S/C69H80N4O9/c1-68(2,3)81-64(74)31-20-47-12-11-13-48(36-47)41-73-44-55-39-59(40-56(55)45-73)80-67(77)71-63-17-10-8-15-61(63)52-27-23-50(24-28-52)49-21-25-51(26-22-49)60-14-7-9-16-62(60)70-66(76)79-58-37-53-42-72(43-54(53)38-58)34-32-46-18-29-57(30-19-46)78-35-33-65(75)82-69(4,5)6/h7-19,21-30,36,53-56,58-59H,20,31-35,37-45H2,1-6H3,(H,70,76)(H,71,77)/t53-,54+,55-,56+,58?,59?.

What are the key properties of tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate?

tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate has a molecular weight of 1109.42 g/mol, XLogP of 14.03, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[[(3aS,6aR)-5-[[2-[4-[4-[2-[[(3aR,6aS)-2-[2-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxycarbonylamino]phenyl]phenyl]phenyl]phenyl]carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 129050112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).