[(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C19H31BN4O7 — CID 168919731

IUPAC[(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1nc(C)c(C(=O)N[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](CC(C)C)B(O)O)o1
InChIInChI=1S/C19H31BN4O7/c1-11(2)9-15(20(28)29)23-18(26)14(10-16(25)24-5-7-30-8-6-24)22-19(27)17-12(3)21-13(4)31-17/h11,14-15,28-29H,5-10H2,1-4H3,(H,22,27)(H,23,26)/t14-,15+/m1/s1
InChIKeyQRDCWUXUSGLJHF-CABCVRRESA-N
MW438.29 g/mol
LogP-0.82
Rot. Bonds9

About [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 168919731) has the molecular formula C19H31BN4O7 and a molecular weight of 438.29 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID168919731
Molecular FormulaC19H31BN4O7
Molecular Weight438.29 g/mol
Exact Mass438.23
IUPAC Name[(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCc1nc(C)c(C(=O)N[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](CC(C)C)B(O)O)o1
InChIInChI=1S/C19H31BN4O7/c1-11(2)9-15(20(28)29)23-18(26)14(10-16(25)24-5-7-30-8-6-24)22-19(27)17-12(3)21-13(4)31-17/h11,14-15,28-29H,5-10H2,1-4H3,(H,22,27)(H,23,26)/t14-,15+/m1/s1
InChIKeyQRDCWUXUSGLJHF-CABCVRRESA-N
XLogP-0.82
TPSA154.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}-N-ethyl-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide
CID 74230533
5-({1-[(4-Methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidyl}carbonyl)-1,5-diazacycloundecan-2-one
CID 110201698
2,4-dimethyl-N-(2-piperidin-1-ylethyl)-1,3-oxazole-5-carboxamide
CID 77092028
Ethyl 4-{[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]amino}piperidine-1-carboxylate
CID 77094000
ethyl 4-[(1S)-1-[[2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 124847548
2-(cyclopropylmethyl)-4-methyl-N-[(1S)-1-(oxan-4-yl)ethyl]-1,3-oxazole-5-carboxamide
CID 124850902
2,4-dimethyl-N-[(1-pent-2-yn-1-ylpiperidin-4-yl)methyl]-1,3-oxazole-5-carboxamide formate
CID 131904082
2,4-dimethyl-N-[[(3R)-1-pent-2-ynylpiperidin-3-yl]methyl]-1,3-oxazole-5-carboxamide
CID 164630940
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-5-carboxamide;hydrochloride
CID 120813640
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-5-carboxamide
CID 120813641
N-[1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 128989548
N-[(3R,6S)-1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 129532886

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 168919731) is [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is Cc1nc(C)c(C(=O)N[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@H](CC(C)C)B(O)O)o1.
What is the InChIKey of [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QRDCWUXUSGLJHF-CABCVRRESA-N. The full InChI is InChI=1S/C19H31BN4O7/c1-11(2)9-15(20(28)29)23-18(26)14(10-16(25)24-5-7-30-8-6-24)22-19(27)17-12(3)21-13(4)31-17/h11,14-15,28-29H,5-10H2,1-4H3,(H,22,27)(H,23,26)/t14-,15+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 438.29 g/mol, XLogP of -0.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 168919731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).