(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide

C32H48BN5O6 — CID 58301736

About (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide

(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide (PubChem CID 58301736) has the molecular formula C32H48BN5O6 and a molecular weight of 609.58 g/mol. Its IUPAC name is (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide.

Molecular Properties

• Compound Name: (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide
• PubChem CID: 58301736
• Molecular Formula: C32H48BN5O6
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.37
• IUPAC Name: (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide
• SMILES: Cc1ccc(/C=C/C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C32H48BN5O6/c1-20(2)16-28(33-43-27-19-24-18-26(31(24,4)5)32(27,6)44-33)36-29(40)23(8-7-15-35-30(34)37-38(41)42)17-25(39)14-13-22-11-9-21(3)10-12-22/h9-14,20,23-24,26-28H,7-8,15-19H2,1-6H3,(H,36,40)(H3,34,35,37)/b14-13+/t23-,24-,26-,27-,28+,32+/m1/s1
• InChIKey: WXPTXWRYRRZLBE-TWXQABHHSA-N
• XLogP: 4.26
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide?

The IUPAC name of (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide (CID 58301736) is (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide.

What is the SMILES notation for (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide?

The canonical SMILES for (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide is Cc1ccc(/C=C/C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide?

The InChIKey is WXPTXWRYRRZLBE-TWXQABHHSA-N. The full InChI is InChI=1S/C32H48BN5O6/c1-20(2)16-28(33-43-27-19-24-18-26(31(24,4)5)32(27,6)44-33)36-29(40)23(8-7-15-35-30(34)37-38(41)42)17-25(39)14-13-22-11-9-21(3)10-12-22/h9-14,20,23-24,26-28H,7-8,15-19H2,1-6H3,(H,36,40)(H3,34,35,37)/b14-13+/t23-,24-,26-,27-,28+,32+/m1/s1.

What are the key properties of (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide?

(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide has a molecular weight of 609.58 g/mol, XLogP of 4.26, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(4-methylphenyl)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxohex-5-enamide is sourced from PubChem (CID 58301736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).