2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride

C23H41BClN3O5 — CID 174052364

IUPAC2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride
SMILESCC(C)CC(NC(=O)C(N)CC(=O)N1CCOCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C23H40BN3O5.ClH/c1-14(2)10-19(26-21(29)16(25)13-20(28)27-6-8-30-9-7-27)24-31-18-12-15-11-17(22(15,3)4)23(18,5)32-24;/h14-19H,6-13,25H2,1-5H3,(H,26,29);1H/t15-,16?,17-,18+,19?,23-;/m0./s1
InChIKeyHNQUHVWBSWSRTM-GLTRQQGVSA-N
MW485.86 g/mol
LogP1.78
Rot. Bonds7

About 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride

2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride (PubChem CID 174052364) has the molecular formula C23H41BClN3O5 and a molecular weight of 485.86 g/mol. Its IUPAC name is 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride
PubChem CID174052364
Molecular FormulaC23H41BClN3O5
Molecular Weight485.86 g/mol
Exact Mass485.28
IUPAC Name2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride
SMILESCC(C)CC(NC(=O)C(N)CC(=O)N1CCOCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C23H40BN3O5.ClH/c1-14(2)10-19(26-21(29)16(25)13-20(28)27-6-8-30-9-7-27)24-31-18-12-15-11-17(22(15,3)4)23(18,5)32-24;/h14-19H,6-13,25H2,1-5H3,(H,26,29);1H/t15-,16?,17-,18+,19?,23-;/m0./s1
InChIKeyHNQUHVWBSWSRTM-GLTRQQGVSA-N
XLogP1.78
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.86
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;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-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
tert-butyl N-[(2R)-1-[[(1R)-3-methyl-1-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]carbamate
CID 175907281
(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
2,4-dimethyl-N-[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]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]-1,3-oxazole-5-carboxamide
CID 174051999
(2S,3R)-2-amino-3-hydroxy-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]butanamide
CID 59855902
(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 70337234
(3R)-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 70323395
(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
(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
ethyl (7S)-7-amino-8-[[(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]amino]-4,8-dioxooctanoate
CID 58301998
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
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride?
The IUPAC name of 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride (CID 174052364) is 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride is CC(C)CC(NC(=O)C(N)CC(=O)N1CCOCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl.
What is the InChIKey of 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride?
The InChIKey is HNQUHVWBSWSRTM-GLTRQQGVSA-N. The full InChI is InChI=1S/C23H40BN3O5.ClH/c1-14(2)10-19(26-21(29)16(25)13-20(28)27-6-8-30-9-7-27)24-31-18-12-15-11-17(22(15,3)4)23(18,5)32-24;/h14-19H,6-13,25H2,1-5H3,(H,26,29);1H/t15-,16?,17-,18+,19?,23-;/m0./s1.
What are the key properties of 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride?
2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride has a molecular weight of 485.86 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[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]-4-morpholin-4-yl-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 174052364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).