(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

C22H34BClN3O3- — CID 71566737

IUPAC(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
SMILESCC12OB(C(CNC(=O)[C@@H](N)CCCCN)Cc3ccccc3)OC1C1CC2C1.[Cl-]
InChIInChI=1S/C22H34BN3O3.ClH/c1-22-17-12-16(13-17)20(22)28-23(29-22)18(11-15-7-3-2-4-8-15)14-26-21(27)19(25)9-5-6-10-24;/h2-4,7-8,16-20H,5-6,9-14,24-25H2,1H3,(H,26,27);1H/p-1/t16?,17?,18?,19-,20?,22?;/m0./s1
InChIKeyVLRIZZSRYJXUJO-XVBVVLDCSA-M
MW434.80 g/mol
LogP-1.12
Rot. Bonds10

About (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

(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 (PubChem CID 71566737) has the molecular formula C22H34BClN3O3- and a molecular weight of 434.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71566737
Molecular FormulaC22H34BClN3O3-
Molecular Weight434.80 g/mol
Exact Mass434.24
IUPAC Name(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
SMILESCC12OB(C(CNC(=O)[C@@H](N)CCCCN)Cc3ccccc3)OC1C1CC2C1.[Cl-]
InChIInChI=1S/C22H34BN3O3.ClH/c1-22-17-12-16(13-17)20(22)28-23(29-22)18(11-15-7-3-2-4-8-15)14-26-21(27)19(25)9-5-6-10-24;/h2-4,7-8,16-20H,5-6,9-14,24-25H2,1H3,(H,26,27);1H/p-1/t16?,17?,18?,19-,20?,22?;/m0./s1
InChIKeyVLRIZZSRYJXUJO-XVBVVLDCSA-M
XLogP-1.12
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 5-1.12
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-[2-(2-methyl-3,5-dioxa-4-boratricyclo[5.1.1.02,6]nonan-4-yl)-3-phenylpropyl]hexanamide chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
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)-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)-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
(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
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2R,3S,6S)-6-amino-3-methyl-1-phenyl-2-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]undecan-5-one
CID 146690208

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12OB(C(CNC(=O)[C@@H](N)CCCCN)Cc3ccccc3)OC1C1CC2C1.[Cl-].
What is the InChIKey of (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?
The InChIKey is VLRIZZSRYJXUJO-XVBVVLDCSA-M. The full InChI is InChI=1S/C22H34BN3O3.ClH/c1-22-17-12-16(13-17)20(22)28-23(29-22)18(11-15-7-3-2-4-8-15)14-26-21(27)19(25)9-5-6-10-24;/h2-4,7-8,16-20H,5-6,9-14,24-25H2,1H3,(H,26,27);1H/p-1/t16?,17?,18?,19-,20?,22?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 434.80 g/mol, XLogP of -1.12, 10 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-[2-(2-methyl-3,5-dioxa-4-boratricyclo[5.1.1.02,6]nonan-4-yl)-3-phenylpropyl]hexanamide chloride is sourced from PubChem (CID 71566737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).