(2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid

C21H24BN4O7- — CID 174039362

IUPAC(2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid
SMILESC=C1C[C@@H]2[C@H]1c1ccc(OC3CN(C(=O)C(C)(N)c4cnc[nH]4)C3)c(C(=O)O)c1O[B-]2(O)O
InChIInChI=1S/C21H24BN4O7/c1-10-5-13-16(10)12-3-4-14(17(19(27)28)18(12)33-22(13,30)31)32-11-7-26(8-11)20(29)21(2,23)15-6-24-9-25-15/h3-4,6,9,11,13,16,30-31H,1,5,7-8,23H2,2H3,(H,24,25)(H,27,28)/q-1/t13-,16-,21?/m1/s1
InChIKeyJGXXHGQISJFNMM-LQWBMVFISA-N
MW455.26 g/mol
LogP0.30
Rot. Bonds5

About (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid

(2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid (PubChem CID 174039362) has the molecular formula C21H24BN4O7- and a molecular weight of 455.26 g/mol. Its IUPAC name is (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid
PubChem CID174039362
Molecular FormulaC21H24BN4O7-
Molecular Weight455.26 g/mol
Exact Mass455.17
IUPAC Name(2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid
SMILESC=C1C[C@@H]2[C@H]1c1ccc(OC3CN(C(=O)C(C)(N)c4cnc[nH]4)C3)c(C(=O)O)c1O[B-]2(O)O
InChIInChI=1S/C21H24BN4O7/c1-10-5-13-16(10)12-3-4-14(17(19(27)28)18(12)33-22(13,30)31)32-11-7-26(8-11)20(29)21(2,23)15-6-24-9-25-15/h3-4,6,9,11,13,16,30-31H,1,5,7-8,23H2,2H3,(H,24,25)(H,27,28)/q-1/t13-,16-,21?/m1/s1
InChIKeyJGXXHGQISJFNMM-LQWBMVFISA-N
XLogP0.30
TPSA171.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-9-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039270
7-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-2-hydroxy-4-methyl-1,2-benzoxaborinine-8-carboxylic acid
CID 174039494
(2R,4S)-9-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343908
9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343747
(2S,4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 167343784
(4R)-9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039306
disodium bis((2R,4S)-9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
CID 175784873
(4R)-9-[1-(2-amino-2-carboxypropyl)azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039554
disodium bis((2R,4S)-9-[1-(2-aminoethyl)azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid)
CID 164945237
disodium bis(9-[1-[(2R)-2-amino-3-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
CID 156631669
9-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039185
(1aS,7bR)-5-[1-[(2R)-2-amino-2-(1H-imidazol-5-yl)acetyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
CID 156730241

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid?
The IUPAC name of (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid (CID 174039362) is (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid.
What is the SMILES notation for (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid?
The canonical SMILES for (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid is C=C1C[C@@H]2[C@H]1c1ccc(OC3CN(C(=O)C(C)(N)c4cnc[nH]4)C3)c(C(=O)O)c1O[B-]2(O)O.
What is the InChIKey of (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid?
The InChIKey is JGXXHGQISJFNMM-LQWBMVFISA-N. The full InChI is InChI=1S/C21H24BN4O7/c1-10-5-13-16(10)12-3-4-14(17(19(27)28)18(12)33-22(13,30)31)32-11-7-26(8-11)20(29)21(2,23)15-6-24-9-25-15/h3-4,6,9,11,13,16,30-31H,1,5,7-8,23H2,2H3,(H,24,25)(H,27,28)/q-1/t13-,16-,21?/m1/s1.
What are the key properties of (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid?
(2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid has a molecular weight of 455.26 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-10-[1-[2-amino-2-(1H-imidazol-5-yl)propanoyl]azetidin-3-yl]oxy-6,6-dihydroxy-3-methylidene-7-oxa-6-boranuidatricyclo[6.4.0.02,5]dodeca-1(8),9,11-triene-9-carboxylic acid is sourced from PubChem (CID 174039362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).