methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C29H39BN2O6 — CID 58315884

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58315884) has the molecular formula C29H39BN2O6 and a molecular weight of 522.45 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 58315884
• Molecular Formula: C29H39BN2O6
• Molecular Weight: 522.45 g/mol
• Exact Mass: 522.29
• IUPAC Name: methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1)C(C)C
• InChI: InChI=1S/C29H39BN2O6/c1-18(2)25(31-27(35)36-7)26(34)32-14-8-9-23(32)24(33)16-19-10-11-21-17-22(13-12-20(21)15-19)30-37-28(3,4)29(5,6)38-30/h10-13,15,17-18,23,25H,8-9,14,16H2,1-7H3,(H,31,35)/t23-,25-/m0/s1
• InChIKey: VRPUHUCTCDEFBV-ZCYQVOJMSA-N
• XLogP: 3.62
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	3.62
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-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58315884) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is VRPUHUCTCDEFBV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H39BN2O6/c1-18(2)25(31-27(35)36-7)26(34)32-14-8-9-23(32)24(33)16-19-10-11-21-17-22(13-12-20(21)15-19)30-37-28(3,4)29(5,6)38-30/h10-13,15,17-18,23,25H,8-9,14,16H2,1-7H3,(H,31,35)/t23-,25-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 522.45 g/mol, XLogP of 3.62, 7 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-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58315884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).