methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C48H48IN5O4 — CID 162676933

About methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 162676933) has the molecular formula C48H48IN5O4 and a molecular weight of 885.85 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 162676933
• Molecular Formula: C48H48IN5O4
• Molecular Weight: 885.85 g/mol
• Exact Mass: 885.28
• IUPAC Name: methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)NCc6ccc(I)cc6)cc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C48H48IN5O4/c1-8-32-24(3)36-21-39-33(9-2)25(4)44(53-39)43(29-12-14-30(15-13-29)48(57)50-23-28-10-16-31(49)17-11-28)45-26(5)34(18-19-41(56)58-7)46(54-45)35-20-40(55)42-27(6)37(52-47(35)42)22-38(32)51-36/h10-17,21-22,26,34,54-55H,8-9,18-20,23H2,1-7H3,(H,50,57)/b38-22-,39-21-,45-43-,46-35-/t26-,34-/m0/s1
• InChIKey: CZDPTLQLHXMYIV-ADFGDXDVSA-N
• XLogP: 10.08
• TPSA: 124.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.85
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 162676933) is methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)NCc6ccc(I)cc6)cc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is CZDPTLQLHXMYIV-ADFGDXDVSA-N. The full InChI is InChI=1S/C48H48IN5O4/c1-8-32-24(3)36-21-39-33(9-2)25(4)44(53-39)43(29-12-14-30(15-13-29)48(57)50-23-28-10-16-31(49)17-11-28)45-26(5)34(18-19-41(56)58-7)46(54-45)35-20-40(55)42-27(6)37(52-47(35)42)22-38(32)51-36/h10-17,21-22,26,34,54-55H,8-9,18-20,23H2,1-7H3,(H,50,57)/b38-22-,39-21-,45-43-,46-35-/t26-,34-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 885.85 g/mol, XLogP of 10.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11,16-diethyl-4-hydroxy-19-[4-[(4-iodophenyl)methylcarbamoyl]phenyl]-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 162676933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).