methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate

C37H39BN4O6 — CID 123868384

About methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate (PubChem CID 123868384) has the molecular formula C37H39BN4O6 and a molecular weight of 646.55 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate
• PubChem CID: 123868384
• Molecular Formula: C37H39BN4O6
• Molecular Weight: 646.55 g/mol
• Exact Mass: 646.30
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(c2nc3c(ccc4cc5c(cc43)OCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3-5)[nH]2)CC2C#CC21)C(C)C
• InChI: InChI=1S/C37H39BN4O6/c1-19(2)31(41-35(44)45-7)34(43)42-28-13-9-21(28)16-29(42)33-39-27-12-8-20-15-26-24-11-10-23(38-47-36(3,4)37(5,6)48-38)14-22(24)18-46-30(26)17-25(20)32(27)40-33/h8,10-12,14-15,17,19,21,28-29,31H,16,18H2,1-7H3,(H,39,40)(H,41,44)
• InChIKey: YIFGGNZYAUGPKO-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.55
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate (CID 123868384) is methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(c2nc3c(ccc4cc5c(cc43)OCc3cc(B4OC(C)(C)C(C)(C)O4)ccc3-5)[nH]2)CC2C#CC21)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate?

The InChIKey is YIFGGNZYAUGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39BN4O6/c1-19(2)31(41-35(44)45-7)34(43)42-28-13-9-21(28)16-29(42)33-39-27-12-8-20-15-26-24-11-10-23(38-47-36(3,4)37(5,6)48-38)14-22(24)18-46-30(26)17-25(20)32(27)40-33/h8,10-12,14-15,17,19,21,28-29,31H,16,18H2,1-7H3,(H,39,40)(H,41,44).

What are the key properties of methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate has a molecular weight of 646.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[3-[17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-2-azabicyclo[3.2.0]hept-6-yn-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123868384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).