N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid

C22H30BN5O7 — CID 90710370

IUPACN-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid
SMILESCC[C@H](C)[C@H](NB(C)O)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(c3ccccc3)OC21
InChIInChI=1S/C22H30BN5O7/c1-4-12(2)15(26-23(3)31)21(30)32-10-14-16-17(35-22(34-16)13-8-6-5-7-9-13)20(33-14)28-11-25-19(27-28)18(24)29/h5-9,11-12,14-17,20,22,26,31H,4,10H2,1-3H3,(H2,24,29)/t12-,14+,15-,16?,17+,20+,22?/m0/s1
InChIKeyVDLRERZVFYEJMW-GQQDJUIHSA-N
MW487.32 g/mol
LogP0.41
Rot. Bonds10

About N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid

N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid (PubChem CID 90710370) has the molecular formula C22H30BN5O7 and a molecular weight of 487.32 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid
PubChem CID90710370
Molecular FormulaC22H30BN5O7
Molecular Weight487.32 g/mol
Exact Mass487.22
IUPAC NameN-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid
SMILESCC[C@H](C)[C@H](NB(C)O)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(c3ccccc3)OC21
InChIInChI=1S/C22H30BN5O7/c1-4-12(2)15(26-23(3)31)21(30)32-10-14-16-17(35-22(34-16)13-8-6-5-7-9-13)20(33-14)28-11-25-19(27-28)18(24)29/h5-9,11-12,14-17,20,22,26,31H,4,10H2,1-3H3,(H2,24,29)/t12-,14+,15-,16?,17+,20+,22?/m0/s1
InChIKeyVDLRERZVFYEJMW-GQQDJUIHSA-N
XLogP0.41
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.32
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid (CID 90710370) is N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid is CC[C@H](C)[C@H](NB(C)O)C(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@@H]2OC(c3ccccc3)OC21.
What is the InChIKey of N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid?
The InChIKey is VDLRERZVFYEJMW-GQQDJUIHSA-N. The full InChI is InChI=1S/C22H30BN5O7/c1-4-12(2)15(26-23(3)31)21(30)32-10-14-16-17(35-22(34-16)13-8-6-5-7-9-13)20(33-14)28-11-25-19(27-28)18(24)29/h5-9,11-12,14-17,20,22,26,31H,4,10H2,1-3H3,(H2,24,29)/t12-,14+,15-,16?,17+,20+,22?/m0/s1.
What are the key properties of N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid?
N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid has a molecular weight of 487.32 g/mol, XLogP of 0.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[[(3aR,4R,6R)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methyl-1-oxopentan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 90710370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).