(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride

C23H36BClN2O3 — CID 163197226

IUPAC(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C.Cl
InChIInChI=1S/C23H35BN2O3.ClH/c1-14(2)10-20(26-22(27)18(25)11-15-8-6-5-7-9-15)24-28-19-13-16-12-17(21(19)29-24)23(16,3)4;/h5-9,14,16-21H,10-13,25H2,1-4H3,(H,26,27);1H/t16-,17+,18-,19+,20-,21-;/m0./s1
InChIKeyRKDOLWMHRHDTGJ-KKPPAFHQSA-N
MW434.82 g/mol
LogP3.39
Rot. Bonds7

About (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride

(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride (PubChem CID 163197226) has the molecular formula C23H36BClN2O3 and a molecular weight of 434.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
PubChem CID163197226
Molecular FormulaC23H36BClN2O3
Molecular Weight434.82 g/mol
Exact Mass434.25
IUPAC Name(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C.Cl
InChIInChI=1S/C23H35BN2O3.ClH/c1-14(2)10-20(26-22(27)18(25)11-15-8-6-5-7-9-15)24-28-19-13-16-12-17(21(19)29-24)23(16,3)4;/h5-9,14,16-21H,10-13,25H2,1-4H3,(H,26,27);1H/t16-,17+,18-,19+,20-,21-;/m0./s1
InChIKeyRKDOLWMHRHDTGJ-KKPPAFHQSA-N
XLogP3.39
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride 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-amino-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]-3-phenylpropanamide
CID 53354421
N-[(2S)-1-[[1-[[(1S)-1-[(1R,2S,6R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 46227251
(2S)-2-amino-N-[(1R)-1-[(6S,8R)-5-ethyl-6,8-dimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3,2]dioxaborol-2-yl]-3-methylbutyl]-3-naphthalen-1-ylpropanamide
CID 178049537
(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutan-1-amine
CID 70322543
N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
CID 143119881
(2S)-N-[(1R)-2-cyclobutyl-1-[(1S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenyl-2-(pyridin-3-ylsulfonylamino)propanamide
CID 143963899
(2S)-2-amino-3-(3,5-difluorophenyl)-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 53362309
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384
methyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S,2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90429864
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
[(1S)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 118989385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride (CID 163197226) is (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B1O[C@H]2[C@H]3C[C@@H](C[C@H]2O1)C3(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride?
The InChIKey is RKDOLWMHRHDTGJ-KKPPAFHQSA-N. The full InChI is InChI=1S/C23H35BN2O3.ClH/c1-14(2)10-20(26-22(27)18(25)11-15-8-6-5-7-9-15)24-28-19-13-16-12-17(21(19)29-24)23(16,3)4;/h5-9,14,16-21H,10-13,25H2,1-4H3,(H,26,27);1H/t16-,17+,18-,19+,20-,21-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride has a molecular weight of 434.82 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 163197226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).