(E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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

C32H48BN5O7 — CID 58302063

About (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 58302063) has the molecular formula C32H48BN5O7 and a molecular weight of 625.58 g/mol. Its IUPAC name is (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 58302063
• Molecular Formula: C32H48BN5O7
• Molecular Weight: 625.58 g/mol
• Exact Mass: 625.36
• IUPAC Name: (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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: COc1ccccc1/C=C/C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H48BN5O7/c1-20(2)16-28(33-44-27-19-23-18-26(31(23,3)4)32(27,5)45-33)36-29(40)22(11-9-15-35-30(34)37-38(41)42)17-24(39)14-13-21-10-7-8-12-25(21)43-6/h7-8,10,12-14,20,22-23,26-28H,9,11,15-19H2,1-6H3,(H,36,40)(H3,34,35,37)/b14-13+/t22-,23-,26-,27-,28+,32+/m1/s1
• InChIKey: GYAIOCKNHRHNAZ-INBSIBPOSA-N
• XLogP: 3.96
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 58302063) is (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1/C=C/C(=O)C[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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 GYAIOCKNHRHNAZ-INBSIBPOSA-N. The full InChI is InChI=1S/C32H48BN5O7/c1-20(2)16-28(33-44-27-19-23-18-26(31(23,3)4)32(27,5)45-33)36-29(40)22(11-9-15-35-30(34)37-38(41)42)17-24(39)14-13-21-10-7-8-12-25(21)43-6/h7-8,10,12-14,20,22-23,26-28H,9,11,15-19H2,1-6H3,(H,36,40)(H3,34,35,37)/b14-13+/t22-,23-,26-,27-,28+,32+/m1/s1.

What are the key properties of (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 625.58 g/mol, XLogP of 3.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-6-(2-methoxyphenyl)-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 58302063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).