2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide

C24H38BN3O5 — CID 174050996

IUPAC2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
SMILESCC1(C)OB(C(CCCc2ccccc2)NC(=O)C(N)CC(=O)N2CCOCC2)OC1(C)C
InChIInChI=1S/C24H38BN3O5/c1-23(2)24(3,4)33-25(32-23)20(12-8-11-18-9-6-5-7-10-18)27-22(30)19(26)17-21(29)28-13-15-31-16-14-28/h5-7,9-10,19-20H,8,11-17,26H2,1-4H3,(H,27,30)
InChIKeyKWUNXBFNQJICGW-UHFFFAOYSA-N
MW459.40 g/mol
LogP1.70
Rot. Bonds9

About 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide

2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide (PubChem CID 174050996) has the molecular formula C24H38BN3O5 and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide.

Molecular Properties

Compound Name2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
PubChem CID174050996
Molecular FormulaC24H38BN3O5
Molecular Weight459.40 g/mol
Exact Mass459.29
IUPAC Name2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
SMILESCC1(C)OB(C(CCCc2ccccc2)NC(=O)C(N)CC(=O)N2CCOCC2)OC1(C)C
InChIInChI=1S/C24H38BN3O5/c1-23(2)24(3,4)33-25(32-23)20(12-8-11-18-9-6-5-7-10-18)27-22(30)19(26)17-21(29)28-13-15-31-16-14-28/h5-7,9-10,19-20H,8,11-17,26H2,1-4H3,(H,27,30)
InChIKeyKWUNXBFNQJICGW-UHFFFAOYSA-N
XLogP1.70
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 168919976
2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
CID 174052083
[4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamic acid
CID 174050918
(2R)-2-(benzenesulfonamido)-4-morpholin-4-yl-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide
CID 168919709
N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]oxane-4-carboxamide
CID 168919888
butyl N-[(2S)-4-morpholin-4-yl-1,4-dioxo-1-[[(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]carbamate
CID 175893181
2,5-dichloro-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]butan-2-yl]benzamide
CID 168919927
(2R)-2-amino-4-methylsulfonyl-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide;hydrochloride
CID 174051976
(2R)-2-amino-3-phenylmethoxy-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]propanamide;hydrochloride
CID 168920260
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919882
N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174052175
(3S)-3-amino-1-morpholin-4-yl-5-phenylpentan-1-one
CID 59325114

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?
The IUPAC name of 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide (CID 174050996) is 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide.
What is the SMILES notation for 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?
The canonical SMILES for 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide is CC1(C)OB(C(CCCc2ccccc2)NC(=O)C(N)CC(=O)N2CCOCC2)OC1(C)C.
What is the InChIKey of 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?
The InChIKey is KWUNXBFNQJICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BN3O5/c1-23(2)24(3,4)33-25(32-23)20(12-8-11-18-9-6-5-7-10-18)27-22(30)19(26)17-21(29)28-13-15-31-16-14-28/h5-7,9-10,19-20H,8,11-17,26H2,1-4H3,(H,27,30).
What are the key properties of 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide?
2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide has a molecular weight of 459.40 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-morpholin-4-yl-4-oxo-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]butanamide is sourced from PubChem (CID 174050996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).