(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

C19H37BClN3O3 — CID 71562491

IUPAC(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
SMILESC[C@H](CNC(=O)[C@@H](N)CCCCN)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.Cl
InChIInChI=1S/C19H36BN3O3.ClH/c1-12(11-23-17(24)14(22)7-5-6-8-21)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);1H/t12-,13-,14+,15-,16+,19-;/m1./s1
InChIKeyQUCCZTSXKBDPSI-NWRLTNHSSA-N
MW401.79 g/mol
LogP2.10
Rot. Bonds8

About (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

(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 (PubChem CID 71562491) has the molecular formula C19H37BClN3O3 and a molecular weight of 401.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71562491
Molecular FormulaC19H37BClN3O3
Molecular Weight401.79 g/mol
Exact Mass401.26
IUPAC Name(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
SMILESC[C@H](CNC(=O)[C@@H](N)CCCCN)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.Cl
InChIInChI=1S/C19H36BN3O3.ClH/c1-12(11-23-17(24)14(22)7-5-6-8-21)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);1H/t12-,13-,14+,15-,16+,19-;/m1./s1
InChIKeyQUCCZTSXKBDPSI-NWRLTNHSSA-N
XLogP2.10
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 52.10
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)-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 with MolForge

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Related Compounds

(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
[(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)-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
(2S)-2-amino-4-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]pentanamide
CID 53362199
(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol
CID 70267328
(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)-2-amino-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]propanamide
CID 53362152
(3S,6R)-3-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
CID 159221131
N-[(2S)-2-amino-3-[[(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]-3-oxopropyl]hexanamide;hydrochloride
CID 162324800
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 56972088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CNC(=O)[C@@H](N)CCCCN)B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1.Cl.
What is the InChIKey of (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?
The InChIKey is QUCCZTSXKBDPSI-NWRLTNHSSA-N. The full InChI is InChI=1S/C19H36BN3O3.ClH/c1-12(11-23-17(24)14(22)7-5-6-8-21)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);1H/t12-,13-,14+,15-,16+,19-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 401.79 g/mol, XLogP of 2.10, 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)-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 is sourced from PubChem (CID 71562491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).