methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate

C32H44N4O9 — CID 76602200

About methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate

methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate (PubChem CID 76602200) has the molecular formula C32H44N4O9 and a molecular weight of 628.72 g/mol. Its IUPAC name is methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate.

Molecular Properties

• Compound Name: methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
• PubChem CID: 76602200
• Molecular Formula: C32H44N4O9
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.31
• IUPAC Name: methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate
• SMILES: COC(=O)C1CC2CN1C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)OCC(C)(C)CCC=Cc1cccc3c1CN(C3)C(=O)O2
• InChI: InChI=1S/C32H44N4O9/c1-31(2,3)45-28(39)33-15-24-26(37)36-17-22(14-25(36)27(38)42-6)44-30(41)35-16-21-12-9-11-20(23(21)18-35)10-7-8-13-32(4,5)19-43-29(40)34-24/h7,9-12,22,24-25H,8,13-19H2,1-6H3,(H,33,39)(H,34,40)
• InChIKey: UWHBVUDZJTYYDE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

The IUPAC name of methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate (CID 76602200) is methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate.

What is the SMILES notation for methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

The canonical SMILES for methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate is COC(=O)C1CC2CN1C(=O)C(CNC(=O)OC(C)(C)C)NC(=O)OCC(C)(C)CCC=Cc1cccc3c1CN(C3)C(=O)O2.

What is the InChIKey of methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

The InChIKey is UWHBVUDZJTYYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O9/c1-31(2,3)45-28(39)33-15-24-26(37)36-17-22(14-25(36)27(38)42-6)44-30(41)35-16-21-12-9-11-20(23(21)18-35)10-7-8-13-32(4,5)19-43-29(40)34-24/h7,9-12,22,24-25H,8,13-19H2,1-6H3,(H,33,39)(H,34,40).

What are the key properties of methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate?

methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate has a molecular weight of 628.72 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16,16-dimethyl-21-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,19,22-trioxo-2,18-dioxa-4,20,23-triazatetracyclo[21.2.1.14,7.06,11]heptacosa-6,8,10,12-tetraene-24-carboxylate is sourced from PubChem (CID 76602200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).