[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride

C28H51BClN3O4 — CID 86577585

About [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride

[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride (PubChem CID 86577585) has the molecular formula C28H51BClN3O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride
• PubChem CID: 86577585
• Molecular Formula: C28H51BClN3O4
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.37
• IUPAC Name: [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride
• SMILES: CCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CC1CCCCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[Cl-]
• InChI: InChI=1S/C28H50BN3O4.ClH/c1-6-7-9-14-24(29-35-23-17-20-16-22(27(20,3)4)28(23,5)36-29)32-25(33)18(2)31-26(34)21(30)15-19-12-10-8-11-13-19;/h18-24H,6-17,30H2,1-5H3,(H,31,34)(H,32,33);1H/t18-,20-,21+,22-,23+,24-,28-;/m0./s1
• InChIKey: TUHQKKMTCSPZEO-KZJFKCOGSA-N
• XLogP: 0.41
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride?

The IUPAC name of [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride (CID 86577585) is [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride.

What is the SMILES notation for [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride?

The canonical SMILES for [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride is CCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CC1CCCCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[Cl-].

What is the InChIKey of [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride?

The InChIKey is TUHQKKMTCSPZEO-KZJFKCOGSA-N. The full InChI is InChI=1S/C28H50BN3O4.ClH/c1-6-7-9-14-24(29-35-23-17-20-16-22(27(20,3)4)28(23,5)36-29)32-25(33)18(2)31-26(34)21(30)15-19-12-10-8-11-13-19;/h18-24H,6-17,30H2,1-5H3,(H,31,34)(H,32,33);1H/t18-,20-,21+,22-,23+,24-,28-;/m0./s1.

What are the key properties of [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride?

[(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride has a molecular weight of 540.00 g/mol, XLogP of 0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]amino]propan-2-yl]azanium chloride is sourced from PubChem (CID 86577585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).