(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide

C19H36BN3O3 — CID 71667671

IUPAC(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide
SMILESC[C@H](CB1OC2CC3CC(C3(C)C)[C@@]2(C)O1)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C19H36BN3O3/c1-12(23-17(24)14(22)7-5-6-8-21)11-20-25-16-10-13-9-15(18(13,2)3)19(16,4)26-20/h12-16H,5-11,21-22H2,1-4H3,(H,23,24)/t12-,13?,14+,15?,16?,19-/m1/s1
InChIKeyNVSVJSYZDXDSPA-MZCWAUSFSA-N
MW365.33 g/mol
LogP1.68
Rot. Bonds8

About (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide (PubChem CID 71667671) has the molecular formula C19H36BN3O3 and a molecular weight of 365.33 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide
PubChem CID71667671
Molecular FormulaC19H36BN3O3
Molecular Weight365.33 g/mol
Exact Mass365.28
IUPAC Name(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide
SMILESC[C@H](CB1OC2CC3CC(C3(C)C)[C@@]2(C)O1)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C19H36BN3O3/c1-12(23-17(24)14(22)7-5-6-8-21)11-20-25-16-10-13-9-15(18(13,2)3)19(16,4)26-20/h12-16H,5-11,21-22H2,1-4H3,(H,23,24)/t12-,13?,14+,15?,16?,19-/m1/s1
InChIKeyNVSVJSYZDXDSPA-MZCWAUSFSA-N
XLogP1.68
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.68
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 (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide 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)-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]propan-2-yl]carbamate
CID 70312969
tert-butyl N-[(2R)-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]propan-2-yl]carbamate
CID 168274647
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide (CID 71667671) is (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide is C[C@H](CB1OC2CC3CC(C3(C)C)[C@@]2(C)O1)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide?
The InChIKey is NVSVJSYZDXDSPA-MZCWAUSFSA-N. The full InChI is InChI=1S/C19H36BN3O3/c1-12(23-17(24)14(22)7-5-6-8-21)11-20-25-16-10-13-9-15(18(13,2)3)19(16,4)26-20/h12-16H,5-11,21-22H2,1-4H3,(H,23,24)/t12-,13?,14+,15?,16?,19-/m1/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide has a molecular weight of 365.33 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-2-yl]hexanamide is sourced from PubChem (CID 71667671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).