[amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium

C32H52BN6O5+ — CID 143011295

About [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium

[amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium (PubChem CID 143011295) has the molecular formula C32H52BN6O5+ and a molecular weight of 611.62 g/mol. Its IUPAC name is [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium.

Molecular Properties

• Compound Name: [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium
• PubChem CID: 143011295
• Molecular Formula: C32H52BN6O5+
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.41
• IUPAC Name: [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium
• SMILES: CCc1ccc(CCC(=O)N[C@@H](CCC/[NH+]=C(\N)NN=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/C32H51BN6O5/c1-7-21-10-12-22(13-11-21)14-15-28(40)36-24(9-8-16-35-30(34)38-39-42)29(41)37-27(17-20(2)3)33-43-26-19-23-18-25(31(23,4)5)32(26,6)44-33/h10-13,20,23-27H,7-9,14-19H2,1-6H3,(H,36,40)(H,37,41)(H3,34,35,38,42)/p+1/t23-,24-,25-,26+,27-,32-/m0/s1
• InChIKey: VCVZTOSXYLJPJM-RNIJEGEASA-O
• XLogP: 1.91
• TPSA: 158.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium?

The IUPAC name of [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium (CID 143011295) is [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium.

What is the SMILES notation for [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium?

The canonical SMILES for [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium is CCc1ccc(CCC(=O)N[C@@H](CCC/[NH+]=C(\N)NN=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 [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium?

The InChIKey is VCVZTOSXYLJPJM-RNIJEGEASA-O. The full InChI is InChI=1S/C32H51BN6O5/c1-7-21-10-12-22(13-11-21)14-15-28(40)36-24(9-8-16-35-30(34)38-39-42)29(41)37-27(17-20(2)3)33-43-26-19-23-18-25(31(23,4)5)32(26,6)44-33/h10-13,20,23-27H,7-9,14-19H2,1-6H3,(H,36,40)(H,37,41)(H3,34,35,38,42)/p+1/t23-,24-,25-,26+,27-,32-/m0/s1.

What are the key properties of [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium?

[amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium has a molecular weight of 611.62 g/mol, XLogP of 1.91, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-(2-oxohydrazinyl)methylidene]-[(4S)-4-[3-(4-ethylphenyl)propanoylamino]-5-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-5-oxopentyl]azanium is sourced from PubChem (CID 143011295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).