N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid

C24H33BN2O14 — CID 169275846

IUPACN-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCONB(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H33BN2O14/c1-12(29)37-18-19(38-13(2)30)21(39-14(3)31)24(41-20(18)23(33)35-5)40-17-7-6-15(11-28)10-16(17)22(32)26-8-9-36-27-25(4)34/h6-7,10,18-21,24,27-28,34H,8-9,11H2,1-5H3,(H,26,32)/t18-,19-,20-,21+,24+/m0/s1
InChIKeyNVJLJVYQGKWSLH-GUJLLPCUSA-N
MW584.34 g/mol
LogP-1.39
Rot. Bonds13

About N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid

N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid (PubChem CID 169275846) has the molecular formula C24H33BN2O14 and a molecular weight of 584.34 g/mol. Its IUPAC name is N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
PubChem CID169275846
Molecular FormulaC24H33BN2O14
Molecular Weight584.34 g/mol
Exact Mass584.20
IUPAC NameN-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCONB(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H33BN2O14/c1-12(29)37-18-19(38-13(2)30)21(39-14(3)31)24(41-20(18)23(33)35-5)40-17-7-6-15(11-28)10-16(17)22(32)26-8-9-36-27-25(4)34/h6-7,10,18-21,24,27-28,34H,8-9,11H2,1-5H3,(H,26,32)/t18-,19-,20-,21+,24+/m0/s1
InChIKeyNVJLJVYQGKWSLH-GUJLLPCUSA-N
XLogP-1.39
TPSA214.48 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.34
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
CID 170982549
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl 4-acetyloxy-6-[4-(hydroxymethyl)-2-(2-methoxyethylcarbamoyl)phenoxy]oxane-2-carboxylate
CID 171561391
[(2S,3R,4S,5S,6S)-3,5-diacetyloxy-2-[2-(3-azidopropylcarbamoyl)-4-(hydroxymethyl)phenoxy]-6-[hydroxy(methoxy)methyl]oxan-4-yl] acetate
CID 134350659
methyl (2S,3S,5R)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129180218
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
4-[[(6aS)-6-hydroxy-5-[[3-[2-[2-[2-[[hydroxy(methyl)boranyl]amino]oxyethoxy]ethoxy]ethylcarbamoyl]-4-[(3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 169275963
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 129176071
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
N-[2-[2-[2-[[5-[[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-(4-oxo-4-prop-2-enoxybutoxy)phenyl]carbamoyloxymethyl]-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethoxy]-methylboronamidic acid
CID 169275890

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid?
The IUPAC name of N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid (CID 169275846) is N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid.
What is the SMILES notation for N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid?
The canonical SMILES for N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2C(=O)NCCONB(C)O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid?
The InChIKey is NVJLJVYQGKWSLH-GUJLLPCUSA-N. The full InChI is InChI=1S/C24H33BN2O14/c1-12(29)37-18-19(38-13(2)30)21(39-14(3)31)24(41-20(18)23(33)35-5)40-17-7-6-15(11-28)10-16(17)22(32)26-8-9-36-27-25(4)34/h6-7,10,18-21,24,27-28,34H,8-9,11H2,1-5H3,(H,26,32)/t18-,19-,20-,21+,24+/m0/s1.
What are the key properties of N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid?
N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid has a molecular weight of 584.34 g/mol, XLogP of -1.39, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoyl]amino]ethoxy]-methylboronamidic acid is sourced from PubChem (CID 169275846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).