methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C29H38BN3O5 — CID 159481136

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 159481136) has the molecular formula C29H38BN3O5 and a molecular weight of 519.45 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 159481136
• Molecular Formula: C29H38BN3O5
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.29
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1)C(C)C
• InChI: InChI=1S/C29H38BN3O5/c1-17(2)25(32-27(35)36-7)26(34)33-14-8-9-24(33)23-16-21-20-12-11-19(15-18(20)10-13-22(21)31-23)30-37-28(3,4)29(5,6)38-30/h10-13,15,17,24-25H,8-9,14,16H2,1-7H3,(H,32,35)/t24-,25-/m0/s1
• InChIKey: WLDAAKCJMGKSTI-DQEYMECFSA-N
• XLogP: 4.14
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 159481136) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is WLDAAKCJMGKSTI-DQEYMECFSA-N. The full InChI is InChI=1S/C29H38BN3O5/c1-17(2)25(32-27(35)36-7)26(34)33-14-8-9-24(33)23-16-21-20-12-11-19(15-18(20)10-13-22(21)31-23)30-37-28(3,4)29(5,6)38-30/h10-13,15,17,24-25H,8-9,14,16H2,1-7H3,(H,32,35)/t24-,25-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 519.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 159481136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).