4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid

C49H63N5O9 — CID 138500367

About 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid

4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid (PubChem CID 138500367) has the molecular formula C49H63N5O9 and a molecular weight of 866.07 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid.

Molecular Properties

• Compound Name: 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid
• PubChem CID: 138500367
• Molecular Formula: C49H63N5O9
• Molecular Weight: 866.07 g/mol
• Exact Mass: 865.46
• IUPAC Name: 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid
• SMILES: CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)C(C)[C@@H]5CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C49H63N5O9/c1-8-10-11-12-21-63-30(7)45-28(5)36-23-35-27(4)32(13-14-41(56)54-49(18-15-42(57)58,19-16-43(59)60)20-17-44(61)62)47(52-35)33-22-40(55)46-29(6)37(53-48(33)46)24-38-31(9-2)26(3)34(50-38)25-39(45)51-36/h23-25,27,30,32,52,55H,8-22H2,1-7H3,(H,54,56)(H,57,58)(H,59,60)(H,61,62)/b35-23-,38-24-,39-25-,47-33-/t27?,30?,32-/m0/s1
• InChIKey: OKUCJJJIBDYIED-KLXQWUFRSA-N
• XLogP: 8.87
• TPSA: 219.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.07
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid?

The IUPAC name of 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid (CID 138500367) is 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid.

What is the SMILES notation for 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid?

The canonical SMILES for 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid is CCCCCCOC(C)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)C(C)[C@@H]5CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)C4=N3)C(CC)=C1C.

What is the InChIKey of 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid?

The InChIKey is OKUCJJJIBDYIED-KLXQWUFRSA-N. The full InChI is InChI=1S/C49H63N5O9/c1-8-10-11-12-21-63-30(7)45-28(5)36-23-35-27(4)32(13-14-41(56)54-49(18-15-42(57)58,19-16-43(59)60)20-17-44(61)62)47(52-35)33-22-40(55)46-29(6)37(53-48(33)46)24-38-31(9-2)26(3)34(50-38)25-39(45)51-36/h23-25,27,30,32,52,55H,8-22H2,1-7H3,(H,54,56)(H,57,58)(H,59,60)(H,61,62)/b35-23-,38-24-,39-25-,47-33-/t27?,30?,32-/m0/s1.

What are the key properties of 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid?

4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid has a molecular weight of 866.07 g/mol, XLogP of 8.87, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-carboxyethyl)-4-[3-[(22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-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]propanoylamino]heptanedioic acid is sourced from PubChem (CID 138500367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).