1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane

C23H46BN7O6 — CID 163423049

About 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane

1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane (PubChem CID 163423049) has the molecular formula C23H46BN7O6 and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane.

Molecular Properties

• Compound Name: 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane
• PubChem CID: 163423049
• Molecular Formula: C23H46BN7O6
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.36
• IUPAC Name: 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[NH+]([O-])O)NC(=O)CCCCCCCCCCC#N)B(O)O
• InChI: InChI=1S/C23H46BN7O6/c1-18(2)17-20(24(34)35)29-22(33)19(13-12-16-27-23(26)30-31(36)37)28-21(32)14-10-8-6-4-3-5-7-9-11-15-25/h18-20,31,34-36H,3-14,16-17H2,1-2H3,(H,28,32)(H,29,33)(H3,26,27,30)/t19-,20-/m0/s1
• InChIKey: AKDATHFNCADGPY-PMACEKPBSA-N
• XLogP: -0.19
• TPSA: 220.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane?

The IUPAC name of 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane (CID 163423049) is 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane.

What is the SMILES notation for 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane?

The canonical SMILES for 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[NH+]([O-])O)NC(=O)CCCCCCCCCCC#N)B(O)O.

What is the InChIKey of 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane?

The InChIKey is AKDATHFNCADGPY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H46BN7O6/c1-18(2)17-20(24(34)35)29-22(33)19(13-12-16-27-23(26)30-31(36)37)28-21(32)14-10-8-6-4-3-5-7-9-11-15-25/h18-20,31,34-36H,3-14,16-17H2,1-2H3,(H,28,32)(H,29,33)(H3,26,27,30)/t19-,20-/m0/s1.

What are the key properties of 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane?

1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane has a molecular weight of 527.48 g/mol, XLogP of -0.19, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-5-[[amino-[[hydroxy(oxido)azaniumyl]amino]methylidene]amino]-1-[[(1R)-1-borono-3-methylbutyl]amino]-1-oxopentan-2-yl]amino]-11-cyano-1-oxoundecane is sourced from PubChem (CID 163423049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).