[(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride

C27H44BClN4O4 — CID 86577587

IUPAC[(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride
SMILESCCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1cccnc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[Cl-]
InChIInChI=1S/C27H43BN4O4.ClH/c1-6-7-8-11-23(28-35-22-15-19-14-21(26(19,3)4)27(22,5)36-28)32-24(33)17(2)31-25(34)20(29)13-18-10-9-12-30-16-18;/h9-10,12,16-17,19-23H,6-8,11,13-15,29H2,1-5H3,(H,31,34)(H,32,33);1H/t17-,19-,20+,21-,22+,23-,27-;/m0./s1
InChIKeyBRGCESBTBBDBLY-NHTHMTLTSA-N
MW534.94 g/mol
LogP-0.92
Rot. Bonds11

About [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride

[(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride (PubChem CID 86577587) has the molecular formula C27H44BClN4O4 and a molecular weight of 534.94 g/mol. Its IUPAC name is [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride
PubChem CID86577587
Molecular FormulaC27H44BClN4O4
Molecular Weight534.94 g/mol
Exact Mass534.31
IUPAC Name[(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride
SMILESCCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1cccnc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[Cl-]
InChIInChI=1S/C27H43BN4O4.ClH/c1-6-7-8-11-23(28-35-22-15-19-14-21(26(19,3)4)27(22,5)36-28)32-24(33)17(2)31-25(34)20(29)13-18-10-9-12-30-16-18;/h9-10,12,16-17,19-23H,6-8,11,13-15,29H2,1-5H3,(H,31,34)(H,32,33);1H/t17-,19-,20+,21-,22+,23-,27-;/m0./s1
InChIKeyBRGCESBTBBDBLY-NHTHMTLTSA-N
XLogP-0.92
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.94
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride with MolForge

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 11641362
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995
(2-pyridin-3-ylacetyl)oxymethyl 2-methoxy-3-[2-(propanoylamino)-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 140925542
(2S)-2-[[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoylamino]-3-phenyl-N-pyrazin-2-ylpropanamide
CID 153052981
[(2R,3S,6S)-3-methyl-5-oxo-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium
CID 162021262
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[[(2S)-1-phenyl-3-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]azanium chloride
CID 158373198
(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide
CID 163991291
[(2S,6S)-5-oxo-1-[4-(trifluoromethoxy)phenyl]-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-6-yl]azanium dichloride
CID 158812818
(2S)-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-2-[(phenylcarbamoylamino)methyl]tridecanamide
CID 58301697
1-methyl-3-[2-phenyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]urea;piperidine
CID 142596338
6-butyl-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]pyridine-2-carboxamide
CID 70834800

Frequently Asked Questions

What is the IUPAC name of [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride?
The IUPAC name of [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride (CID 86577587) is [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride is CCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])Cc1cccnc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.[Cl-].
What is the InChIKey of [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride?
The InChIKey is BRGCESBTBBDBLY-NHTHMTLTSA-N. The full InChI is InChI=1S/C27H43BN4O4.ClH/c1-6-7-8-11-23(28-35-22-15-19-14-21(26(19,3)4)27(22,5)36-28)32-24(33)17(2)31-25(34)20(29)13-18-10-9-12-30-16-18;/h9-10,12,16-17,19-23H,6-8,11,13-15,29H2,1-5H3,(H,31,34)(H,32,33);1H/t17-,19-,20+,21-,22+,23-,27-;/m0./s1.
What are the key properties of [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride?
[(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride has a molecular weight of 534.94 g/mol, XLogP of -0.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-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]-3-pyridin-3-ylpropan-2-yl]azanium chloride is sourced from PubChem (CID 86577587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).