2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid

C33H34N4O3 — CID 170383255

About 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid

2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid (PubChem CID 170383255) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid
• PubChem CID: 170383255
• Molecular Formula: C33H34N4O3
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.26
• IUPAC Name: 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid
• SMILES: Cc1cc2ccc1C(=O)N1CCc3ccc(cc3C1)[C@@H](CC(=O)O)c1ccc3c(nnn3CCC/C=C\C2)c1C
• InChI: InChI=1S/C33H34N4O3/c1-21-17-23-7-5-3-4-6-15-37-30-13-12-28(22(2)32(30)34-35-37)29(19-31(38)39)25-10-9-24-14-16-36(20-26(24)18-25)33(40)27(21)11-8-23/h3,5,8-13,17-18,29H,4,6-7,14-16,19-20H2,1-2H3,(H,38,39)/b5-3-/t29-/m1/s1
• InChIKey: AMDYIMSVOORTJN-RXBXRKEMSA-N
• XLogP: 5.75
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid?

The IUPAC name of 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid (CID 170383255) is 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid is Cc1cc2ccc1C(=O)N1CCc3ccc(cc3C1)[C@@H](CC(=O)O)c1ccc3c(nnn3CCC/C=C\C2)c1C.

What is the InChIKey of 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid?

The InChIKey is AMDYIMSVOORTJN-RXBXRKEMSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-21-17-23-7-5-3-4-6-15-37-30-13-12-28(22(2)32(30)34-35-37)29(19-31(38)39)25-10-9-24-14-16-36(20-26(24)18-25)33(40)27(21)11-8-23/h3,5,8-13,17-18,29H,4,6-7,14-16,19-20H2,1-2H3,(H,38,39)/b5-3-/t29-/m1/s1.

What are the key properties of 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid?

2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid has a molecular weight of 534.66 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,14E)-19,33-dimethyl-21-oxo-8,9,10,22-tetrazahexacyclo[20.5.3.217,20.13,7.06,10.025,29]tritriaconta-1(28),3(33),4,6,8,14,17,19,25(29),26,31-undecaen-2-yl]acetic acid is sourced from PubChem (CID 170383255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).