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

C25H41BClN3O3 — CID 86576323

IUPAC[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
SMILESCC1(C)[C@@H]2C[C@H]3OB(C(CNC(=O)[C@@H]([NH3+])CCCCN)Cc4ccccc4)O[C@@]3(C)[C@H]1C2.[Cl-]
InChIInChI=1S/C25H40BN3O3.ClH/c1-24(2)18-14-21(24)25(3)22(15-18)31-26(32-25)19(13-17-9-5-4-6-10-17)16-29-23(30)20(28)11-7-8-12-27;/h4-6,9-10,18-22H,7-8,11-16,27-28H2,1-3H3,(H,29,30);1H/t18-,19?,20-,21-,22+,25-;/m0./s1
InChIKeyADBSSBBHUOHZNP-ATHWBVFPSA-N
MW477.89 g/mol
LogP-0.81
Rot. Bonds10

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

[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride (PubChem CID 86576323) has the molecular formula C25H41BClN3O3 and a molecular weight of 477.89 g/mol. Its IUPAC name is [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
PubChem CID86576323
Molecular FormulaC25H41BClN3O3
Molecular Weight477.89 g/mol
Exact Mass477.29
IUPAC Name[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
SMILESCC1(C)[C@@H]2C[C@H]3OB(C(CNC(=O)[C@@H]([NH3+])CCCCN)Cc4ccccc4)O[C@@]3(C)[C@H]1C2.[Cl-]
InChIInChI=1S/C25H40BN3O3.ClH/c1-24(2)18-14-21(24)25(3)22(15-18)31-26(32-25)19(13-17-9-5-4-6-10-17)16-29-23(30)20(28)11-7-8-12-27;/h4-6,9-10,18-22H,7-8,11-16,27-28H2,1-3H3,(H,29,30);1H/t18-,19?,20-,21-,22+,25-;/m0./s1
InChIKeyADBSSBBHUOHZNP-ATHWBVFPSA-N
XLogP-0.81
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride with MolForge

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Related Compounds

[(2S)-6-amino-1-oxo-1-[[4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]hexan-2-yl]azanium chloride
CID 86576285
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
(2S)-2,6-diamino-N-[(2R)-4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]hexanamide
CID 71562500
2-amino-6-(methylideneamino)-N-[3-phenyl-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propyl]hexanamide
CID 163954983
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R)-3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pentanamide;hydrochloride
CID 71562604
[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
CID 159726600
(2S)-2,6-diamino-N-[2-(2-methyl-3,5-dioxa-4-boratricyclo[5.1.1.02,6]nonan-4-yl)-3-phenylpropyl]hexanamide chloride
CID 71566737
(2S)-2-amino-3-phenyl-N-[(2R)-2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 71562983
[(2S,6S)-3-oxo-1,6-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]azanium
CID 162114296
(2S)-2,6-diamino-N-[(2R)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]hexanamide;hydrochloride
CID 71562491
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride?
The IUPAC name of [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride (CID 86576323) is [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride is CC1(C)[C@@H]2C[C@H]3OB(C(CNC(=O)[C@@H]([NH3+])CCCCN)Cc4ccccc4)O[C@@]3(C)[C@H]1C2.[Cl-].
What is the InChIKey of [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride?
The InChIKey is ADBSSBBHUOHZNP-ATHWBVFPSA-N. The full InChI is InChI=1S/C25H40BN3O3.ClH/c1-24(2)18-14-21(24)25(3)22(15-18)31-26(32-25)19(13-17-9-5-4-6-10-17)16-29-23(30)20(28)11-7-8-12-27;/h4-6,9-10,18-22H,7-8,11-16,27-28H2,1-3H3,(H,29,30);1H/t18-,19?,20-,21-,22+,25-;/m0./s1.
What are the key properties of [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride?
[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride has a molecular weight of 477.89 g/mol, XLogP of -0.81, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride is sourced from PubChem (CID 86576323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).