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

C24H38BN3O4 — CID 174052083

IUPAC2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(N)CC(=O)N2CCCC2)OC1(C)C
InChIInChI=1S/C24H38BN3O4/c1-23(2)24(3,4)32-25(31-23)20(14-10-13-18-11-6-5-7-12-18)27-22(30)19(26)17-21(29)28-15-8-9-16-28/h5-7,11-12,19-20H,8-10,13-17,26H2,1-4H3,(H,27,30)/t19?,20-/m0/s1
InChIKeyUZUUVWNEOGXRGQ-ANYOKISRSA-N
MW443.40 g/mol
LogP2.47
Rot. Bonds9

About 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

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 (PubChem CID 174052083) has the molecular formula C24H38BN3O4 and a molecular weight of 443.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
PubChem CID174052083
Molecular FormulaC24H38BN3O4
Molecular Weight443.40 g/mol
Exact Mass443.30
IUPAC Name2-amino-4-oxo-N-[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]-4-pyrrolidin-1-ylbutanamide
SMILESCC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(N)CC(=O)N2CCCC2)OC1(C)C
InChIInChI=1S/C24H38BN3O4/c1-23(2)24(3,4)32-25(31-23)20(14-10-13-18-11-6-5-7-12-18)27-22(30)19(26)17-21(29)28-15-8-9-16-28/h5-7,11-12,19-20H,8-10,13-17,26H2,1-4H3,(H,27,30)/t19?,20-/m0/s1
InChIKeyUZUUVWNEOGXRGQ-ANYOKISRSA-N
XLogP2.47
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(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
[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
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
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
(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-(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
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
(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
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
N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174078817
2-(methylamino)-N-[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pentanamide
CID 174059811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C(N)CC(=O)N2CCCC2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is UZUUVWNEOGXRGQ-ANYOKISRSA-N. The full InChI is InChI=1S/C24H38BN3O4/c1-23(2)24(3,4)32-25(31-23)20(14-10-13-18-11-6-5-7-12-18)27-22(30)19(26)17-21(29)28-15-8-9-16-28/h5-7,11-12,19-20H,8-10,13-17,26H2,1-4H3,(H,27,30)/t19?,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.40 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174052083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).