tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

C52H81B2N7O10S2Si — CID 159275499

About tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene

tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (PubChem CID 159275499) has the molecular formula C52H81B2N7O10S2Si and a molecular weight of 1078.10 g/mol. Its IUPAC name is tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

Molecular Properties

• Compound Name: tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
• PubChem CID: 159275499
• Molecular Formula: C52H81B2N7O10S2Si
• Molecular Weight: 1078.10 g/mol
• Exact Mass: 1077.54
• IUPAC Name: tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene
• SMILES: CCCS(=O)(=O)CC1CC(C2=NN(C)B(O)c3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)N(C(=O)OC(C)(C)C)C1CC(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)C1
• InChI: InChI=1S/C35H58BN3O7SSi.C17H23BN4O3S/c1-15-18-47(42,43)39(32(41)44-33(8,9)10)26-19-25(20-26)30(40)29-27-16-17-38(48(22(2)3,23(4)5)24(6)7)31(27)37-21-28(29)36-45-34(11,12)35(13,14)46-36;1-3-6-26(24,25)10-11-7-12(8-11)16-15-13-4-5-19-17(13)20-9-14(15)18(23)22(2)21-16/h16-17,21-26H,15,18-20H2,1-14H3;4-5,9,11-12,23H,3,6-8,10H2,1-2H3,(H,19,20)
• InChIKey: KYGGJKAQAOSQMY-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 215.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.10
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The IUPAC name of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene (CID 159275499) is tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene.

What is the SMILES notation for tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The canonical SMILES for tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is CCCS(=O)(=O)CC1CC(C2=NN(C)B(O)c3cnc4[nH]ccc4c32)C1.CCCS(=O)(=O)N(C(=O)OC(C)(C)C)C1CC(C(=O)c2c(B3OC(C)(C)C(C)(C)O3)cnc3c2ccn3[Si](C(C)C)(C(C)C)C(C)C)C1.

What is the InChIKey of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

The InChIKey is KYGGJKAQAOSQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58BN3O7SSi.C17H23BN4O3S/c1-15-18-47(42,43)39(32(41)44-33(8,9)10)26-19-25(20-26)30(40)29-27-16-17-38(48(22(2)3,23(4)5)24(6)7)31(27)37-21-28(29)36-45-34(11,12)35(13,14)46-36;1-3-6-26(24,25)10-11-7-12(8-11)16-15-13-4-5-19-17(13)20-9-14(15)18(23)22(2)21-16/h16-17,21-26H,15,18-20H2,1-14H3;4-5,9,11-12,23H,3,6-8,10H2,1-2H3,(H,19,20).

What are the key properties of tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene?

tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene has a molecular weight of 1078.10 g/mol, XLogP of 8.05, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-propylsulfonyl-N-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]cyclobutyl]carbamate;10-hydroxy-11-methyl-13-[3-(propylsulfonylmethyl)cyclobutyl]-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaene is sourced from PubChem (CID 159275499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).