methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate

C31H43N3O7 — CID 143402851

About methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate

methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate (PubChem CID 143402851) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
• PubChem CID: 143402851
• Molecular Formula: C31H43N3O7
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.31
• IUPAC Name: methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2
• InChI: InChI=1S/C31H43N3O7/c1-30(2,3)25-26(35)34-17-22(15-24(34)27(36)39-6)41-29(38)33-16-21-13-10-12-20(23(21)18-33)11-8-7-9-14-31(4,5)19-40-28(37)32-25/h8,10-13,22,24-25H,7,9,14-19H2,1-6H3,(H,32,37)/b11-8-/t22-,24+,25-/m1/s1
• InChIKey: PIYSNHJRPBBYGM-JSZBAFMRSA-N
• XLogP: 4.65
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate?

The IUPAC name of methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate (CID 143402851) is methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate.

What is the SMILES notation for methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate?

The canonical SMILES for methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCC/C=C\c1cccc3c1CN(C3)C(=O)O2.

What is the InChIKey of methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate?

The InChIKey is PIYSNHJRPBBYGM-JSZBAFMRSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-30(2,3)25-26(35)34-17-22(15-24(34)27(36)39-6)41-29(38)33-16-21-13-10-12-20(23(21)18-33)11-8-7-9-14-31(4,5)19-40-28(37)32-25/h8,10-13,22,24-25H,7,9,14-19H2,1-6H3,(H,32,37)/b11-8-/t22-,24+,25-/m1/s1.

What are the key properties of methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate?

methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12E,22S,25S)-22-tert-butyl-17,17-dimethyl-3,20,23-trioxo-2,19-dioxa-4,21,24-triazatetracyclo[22.2.1.14,7.06,11]octacosa-6,8,10,12-tetraene-25-carboxylate is sourced from PubChem (CID 143402851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).