methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate

C30H43BN4O6 — CID 140809170

About methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate (PubChem CID 140809170) has the molecular formula C30H43BN4O6 and a molecular weight of 566.51 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
• PubChem CID: 140809170
• Molecular Formula: C30H43BN4O6
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.33
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C30H43BN4O6/c1-19(38-6)24(34-27(37)39-7)26(36)35-18-30(14-8-9-15-30)16-23(35)25-32-17-22(33-25)20-10-12-21(13-11-20)31-40-28(2,3)29(4,5)41-31/h10-13,17,19,23-24H,8-9,14-16,18H2,1-7H3,(H,32,33)(H,34,37)/t19-,23+,24+/m1/s1
• InChIKey: NEGQGDBPGZTRSY-YGOYIFOWSA-N
• XLogP: 3.97
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate (CID 140809170) is methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCC2)C[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

The InChIKey is NEGQGDBPGZTRSY-YGOYIFOWSA-N. The full InChI is InChI=1S/C30H43BN4O6/c1-19(38-6)24(34-27(37)39-7)26(36)35-18-30(14-8-9-15-30)16-23(35)25-32-17-22(33-25)20-10-12-21(13-11-20)31-40-28(2,3)29(4,5)41-31/h10-13,17,19,23-24H,8-9,14-16,18H2,1-7H3,(H,32,33)(H,34,37)/t19-,23+,24+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate has a molecular weight of 566.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(3S)-3-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2-azaspiro[4.4]nonan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 140809170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).