3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid

C45H50N4O5 — CID 136931445

About 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid

3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid (PubChem CID 136931445) has the molecular formula C45H50N4O5 and a molecular weight of 726.92 g/mol. Its IUPAC name is 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid
• PubChem CID: 136931445
• Molecular Formula: C45H50N4O5
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.38
• IUPAC Name: 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1
• InChI: InChI=1S/C45H50N4O5/c1-11-28-22(4)31-20-34-37(21(2)3)25(7)41(48-34)39(26-12-14-27(15-13-26)44(53)54-45(8,9)10)40-23(5)29(16-17-36(51)52)42(49-40)30-18-35(50)38-24(6)32(47-43(30)38)19-33(28)46-31/h12-15,19-21,23,29,49-50H,11,16-18H2,1-10H3,(H,51,52)/b33-19-,34-20-,40-39-,42-30-/t23-,29-/m0/s1
• InChIKey: DZSZJCQSOQLKTQ-QJLOVQFOSA-N
• XLogP: 9.66
• TPSA: 132.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid?

The IUPAC name of 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid (CID 136931445) is 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid.

What is the SMILES notation for 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid?

The canonical SMILES for 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C(=O)OC(C)(C)C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.

What is the InChIKey of 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid?

The InChIKey is DZSZJCQSOQLKTQ-QJLOVQFOSA-N. The full InChI is InChI=1S/C45H50N4O5/c1-11-28-22(4)31-20-34-37(21(2)3)25(7)41(48-34)39(26-12-14-27(15-13-26)44(53)54-45(8,9)10)40-23(5)29(16-17-36(51)52)42(49-40)30-18-35(50)38-24(6)32(47-43(30)38)19-33(28)46-31/h12-15,19-21,23,29,49-50H,11,16-18H2,1-10H3,(H,51,52)/b33-19-,34-20-,40-39-,42-30-/t23-,29-/m0/s1.

What are the key properties of 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid?

3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid has a molecular weight of 726.92 g/mol, XLogP of 9.66, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-16-propan-2-yl-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]propanoic acid is sourced from PubChem (CID 136931445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).