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

C18H35BClN3O3 — CID 86576279

IUPAC[(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCNC(=O)[C@@H]([NH3+])CCCCN)O[C@]3(C)[C@@H]1C2.[Cl-]
InChIInChI=1S/C18H34BN3O3.ClH/c1-17(2)12-10-14(17)18(3)15(11-12)24-19(25-18)7-9-22-16(23)13(21)6-4-5-8-20;/h12-15H,4-11,20-21H2,1-3H3,(H,22,23);1H/t12-,13+,14-,15+,18-;/m1./s1
InChIKeyYMWNKARWEQTOLE-GERPNHDRSA-N
MW387.76 g/mol
LogP-2.43
Rot. Bonds8

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

[(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride (PubChem CID 86576279) has the molecular formula C18H35BClN3O3 and a molecular weight of 387.76 g/mol. Its IUPAC name is [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride
PubChem CID86576279
Molecular FormulaC18H35BClN3O3
Molecular Weight387.76 g/mol
Exact Mass387.25
IUPAC Name[(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCNC(=O)[C@@H]([NH3+])CCCCN)O[C@]3(C)[C@@H]1C2.[Cl-]
InChIInChI=1S/C18H34BN3O3.ClH/c1-17(2)12-10-14(17)18(3)15(11-12)24-19(25-18)7-9-22-16(23)13(21)6-4-5-8-20;/h12-15H,4-11,20-21H2,1-3H3,(H,22,23);1H/t12-,13+,14-,15+,18-;/m1./s1
InChIKeyYMWNKARWEQTOLE-GERPNHDRSA-N
XLogP-2.43
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.76
LogP ≤ 5-2.43
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-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 11004835
tert-butyl N-[(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]butyl]amino]pentan-2-yl]carbamate
CID 44592995
(2S)-2-acetamido-N'-methyl-N-[(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]butanediamide
CID 90655058
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]amino]pentan-2-yl]carbamate
CID 127028490
(2S,3R)-2-amino-3-hydroxy-N-[(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]butanamide
CID 24800360
N-[(2S,3R)-3-hydroxy-1-[[(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]-1-oxobutan-2-yl]hexanamide
CID 66741580
(2S)-2-amino-N-methyl-4-[(1R,5S)-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decan-3-yl]butanamide
CID 44319666
(2S)-2-amino-N-[2-(methylamino)-2-oxoethyl]-4-[(1R,5S)-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decan-3-yl]butanamide
CID 44319768
2-amino-4-methyl-N-[2-oxo-2-[[(2S)-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]ethyl]pentanamide;hydrochloride
CID 171345217
[(2S)-6-amino-1-oxo-1-[[(2R)-2-[(1R,2R,6S,8R)-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 86576278
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride?
The IUPAC name of [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride (CID 86576279) is [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride is CC1(C)[C@H]2C[C@@H]3OB(CCNC(=O)[C@@H]([NH3+])CCCCN)O[C@]3(C)[C@@H]1C2.[Cl-].
What is the InChIKey of [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride?
The InChIKey is YMWNKARWEQTOLE-GERPNHDRSA-N. The full InChI is InChI=1S/C18H34BN3O3.ClH/c1-17(2)12-10-14(17)18(3)15(11-12)24-19(25-18)7-9-22-16(23)13(21)6-4-5-8-20;/h12-15H,4-11,20-21H2,1-3H3,(H,22,23);1H/t12-,13+,14-,15+,18-;/m1./s1.
What are the key properties of [(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride?
[(2S)-6-amino-1-oxo-1-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride has a molecular weight of 387.76 g/mol, XLogP of -2.43, 8 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-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylamino]hexan-2-yl]azanium chloride is sourced from PubChem (CID 86576279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).