tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate

C55H52N4O6 — CID 102083457

About tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate

tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate (PubChem CID 102083457) has the molecular formula C55H52N4O6 and a molecular weight of 865.04 g/mol. Its IUPAC name is tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate
• PubChem CID: 102083457
• Molecular Formula: C55H52N4O6
• Molecular Weight: 865.04 g/mol
• Exact Mass: 864.39
• IUPAC Name: tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C1=O)c64)C(=O)N(c1ccc(C(=O)OC(C)(C)C)cc1)C5=O
• InChI: InChI=1S/C55H52N4O6/c1-29(2)33-13-12-14-34(30(3)4)49(33)59-51(61)38-22-20-36-45-41(56-23-8-9-24-56)27-39-43-37(50(60)58(52(39)62)32-17-15-31(16-18-32)54(64)65-55(5,6)7)21-19-35(47(43)45)46-42(57-25-10-11-26-57)28-40(53(59)63)44(38)48(36)46/h12-22,27-30H,8-11,23-26H2,1-7H3
• InChIKey: VUCPQFTYFNMKRZ-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 107.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.04
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate?

The IUPAC name of tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate (CID 102083457) is tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate?

The canonical SMILES for tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(N5CCCC5)cc5c6c(ccc(c7c(N8CCCC8)cc(c2c37)C1=O)c64)C(=O)N(c1ccc(C(=O)OC(C)(C)C)cc1)C5=O.

What is the InChIKey of tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate?

The InChIKey is VUCPQFTYFNMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N4O6/c1-29(2)33-13-12-14-34(30(3)4)49(33)59-51(61)38-22-20-36-45-41(56-23-8-9-24-56)27-39-43-37(50(60)58(52(39)62)32-17-15-31(16-18-32)54(64)65-55(5,6)7)21-19-35(47(43)45)46-42(57-25-10-11-26-57)28-40(53(59)63)44(38)48(36)46/h12-22,27-30H,8-11,23-26H2,1-7H3.

What are the key properties of tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate?

tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate has a molecular weight of 865.04 g/mol, XLogP of 11.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[18-[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-11,22-dipyrrolidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-7-yl]benzoate is sourced from PubChem (CID 102083457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).