[(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride

C31H57BClN3O4 — CID 86577616

About [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride

[(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride (PubChem CID 86577616) has the molecular formula C31H57BClN3O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride
• PubChem CID: 86577616
• Molecular Formula: C31H57BClN3O4
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.41
• IUPAC Name: [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride
• SMILES: CCCCC[C@H](NC(=O)[C@H](CC(C)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/C31H56BN3O4.ClH/c1-7-8-10-15-27(32-38-26-19-22-18-25(30(22,4)5)31(26,6)39-32)35-29(37)24(16-20(2)3)34-28(36)23(33)17-21-13-11-9-12-14-21;/h20-27H,7-19,33H2,1-6H3,(H,34,36)(H,35,37);1H/t22-,23+,24-,25-,26+,27-,31-;/m0./s1
• InChIKey: JBNMHIYDKOUHLJ-HZXMOGCMSA-N
• XLogP: 1.43
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	1.43
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-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride?

The IUPAC name of [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride (CID 86577616) is [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride.

What is the SMILES notation for [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride?

The canonical SMILES for [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride is CCCCC[C@H](NC(=O)[C@H](CC(C)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-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride?

The InChIKey is JBNMHIYDKOUHLJ-HZXMOGCMSA-N. The full InChI is InChI=1S/C31H56BN3O4.ClH/c1-7-8-10-15-27(32-38-26-19-22-18-25(30(22,4)5)31(26,6)39-32)35-29(37)24(16-20(2)3)34-28(36)23(33)17-21-13-11-9-12-14-21;/h20-27H,7-19,33H2,1-6H3,(H,34,36)(H,35,37);1H/t22-,23+,24-,25-,26+,27-,31-;/m0./s1.

What are the key properties of [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride?

[(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride has a molecular weight of 582.08 g/mol, XLogP of 1.43, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-cyclohexyl-1-[[(2S)-4-methyl-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]pentan-2-yl]amino]-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 86577616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).