[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid

C20H31BN4O6 — CID 168919882

IUPAC[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCNC(=O)N[C@H](CC(=O)N1CCOCC1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIInChI=1S/C20H31BN4O6/c1-22-20(28)23-16(14-18(26)25-10-12-31-13-11-25)19(27)24-17(21(29)30)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17,29-30H,5,8-14H2,1H3,(H,24,27)(H2,22,23,28)/t16-,17+/m1/s1
InChIKeySBIJBFRMFNQRCP-SJORKVTESA-N
MW434.30 g/mol
LogP-0.95
Rot. Bonds10

About [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 168919882) has the molecular formula C20H31BN4O6 and a molecular weight of 434.30 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID168919882
Molecular FormulaC20H31BN4O6
Molecular Weight434.30 g/mol
Exact Mass434.23
IUPAC Name[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCNC(=O)N[C@H](CC(=O)N1CCOCC1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIInChI=1S/C20H31BN4O6/c1-22-20(28)23-16(14-18(26)25-10-12-31-13-11-25)19(27)24-17(21(29)30)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17,29-30H,5,8-14H2,1H3,(H,24,27)(H2,22,23,28)/t16-,17+/m1/s1
InChIKeySBIJBFRMFNQRCP-SJORKVTESA-N
XLogP-0.95
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[4-morpholin-4-yl-2-(oxane-2-carbonylamino)-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052168
[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
(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
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
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
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
(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
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
(3S)-3-amino-1-morpholin-4-yl-5-phenylpentan-1-one
CID 59325114
2-(2-morpholin-4-yl-2-oxoethyl)-N-[1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide
CID 22179885

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid (CID 168919882) is [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid is CNC(=O)N[C@H](CC(=O)N1CCOCC1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is SBIJBFRMFNQRCP-SJORKVTESA-N. The full InChI is InChI=1S/C20H31BN4O6/c1-22-20(28)23-16(14-18(26)25-10-12-31-13-11-25)19(27)24-17(21(29)30)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17,29-30H,5,8-14H2,1H3,(H,24,27)(H2,22,23,28)/t16-,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 434.30 g/mol, XLogP of -0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 168919882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).