5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C34H49BN2O7 — CID 76573959

About 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 76573959) has the molecular formula C34H49BN2O7 and a molecular weight of 608.59 g/mol. Its IUPAC name is 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 76573959
• Molecular Formula: C34H49BN2O7
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.36
• IUPAC Name: 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• SMILES: COc1cc(OC)c(OC)c2c1CCC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)B1OC(C)(C)C(C)(C)O1)C2
• InChI: InChI=1S/C34H49BN2O7/c1-21(2)17-29(35-43-33(3,4)34(5,6)44-35)37-32(39)26(18-22-13-11-10-12-14-22)36-31(38)23-15-16-24-25(19-23)30(42-9)28(41-8)20-27(24)40-7/h10-14,20-21,23,26,29H,15-19H2,1-9H3,(H,36,38)(H,37,39)
• InChIKey: AIYXTLITZUDPSA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	4.71
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 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 76573959) is 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is COc1cc(OC)c(OC)c2c1CCC(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)B1OC(C)(C)C(C)(C)O1)C2.

What is the InChIKey of 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

The InChIKey is AIYXTLITZUDPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49BN2O7/c1-21(2)17-29(35-43-33(3,4)34(5,6)44-35)37-32(39)26(18-22-13-11-10-12-14-22)36-31(38)23-15-16-24-25(19-23)30(42-9)28(41-8)20-27(24)40-7/h10-14,20-21,23,26,29H,15-19H2,1-9H3,(H,36,38)(H,37,39).

What are the key properties of 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?

5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 608.59 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,8-trimethoxy-N-[1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 76573959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).