[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C52H71B3N4O14 — CID 159548176

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)C1.C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.CC(C)CB(O)O
InChIInChI=1S/C29H37BN2O6.C19H23BN2O6.C4H11BO2/c1-5-26(33)32-12-8-9-20(16-32)36-27(34)31-25(13-18-17-35-22-11-7-6-10-21(18)22)30-37-24-15-19-14-23(28(19,2)3)29(24,4)38-30;1-2-18(23)22-9-5-6-14(11-22)28-19(24)21-17(20(25)26)10-13-12-27-16-8-4-3-7-15(13)16;1-4(2)3-5(6)7/h5-7,10-11,17,19-20,23-25H,1,8-9,12-16H2,2-4H3,(H,31,34);2-4,7-8,12,14,17,25-26H,1,5-6,9-11H2,(H,21,24);4,6-7H,3H2,1-2H3/t19-,20-,23-,24+,25-,29-;14-,17-;/m00./s1
InChIKeyMFBFMONWLCLKSD-OSFLHMAMSA-N
MW1008.59 g/mol
LogP5.89
Rot. Bonds14

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (PubChem CID 159548176) has the molecular formula C52H71B3N4O14 and a molecular weight of 1008.59 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
PubChem CID159548176
Molecular FormulaC52H71B3N4O14
Molecular Weight1008.59 g/mol
Exact Mass1008.52
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
SMILESC=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)C1.C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.CC(C)CB(O)O
InChIInChI=1S/C29H37BN2O6.C19H23BN2O6.C4H11BO2/c1-5-26(33)32-12-8-9-20(16-32)36-27(34)31-25(13-18-17-35-22-11-7-6-10-21(18)22)30-37-24-15-19-14-23(28(19,2)3)29(24,4)38-30;1-2-18(23)22-9-5-6-14(11-22)28-19(24)21-17(20(25)26)10-13-12-27-16-8-4-3-7-15(13)16;1-4(2)3-5(6)7/h5-7,10-11,17,19-20,23-25H,1,8-9,12-16H2,2-4H3,(H,31,34);2-4,7-8,12,14,17,25-26H,1,5-6,9-11H2,(H,21,24);4,6-7H,3H2,1-2H3/t19-,20-,23-,24+,25-,29-;14-,17-;/m00./s1
InChIKeyMFBFMONWLCLKSD-OSFLHMAMSA-N
XLogP5.89
TPSA242.94 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.59
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (CID 159548176) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B(O)O)C1.C=CC(=O)N1CCC[C@H](OC(=O)N[C@@H](Cc2coc3ccccc23)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C1.CC(C)CB(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The InChIKey is MFBFMONWLCLKSD-OSFLHMAMSA-N. The full InChI is InChI=1S/C29H37BN2O6.C19H23BN2O6.C4H11BO2/c1-5-26(33)32-12-8-9-20(16-32)36-27(34)31-25(13-18-17-35-22-11-7-6-10-21(18)22)30-37-24-15-19-14-23(28(19,2)3)29(24,4)38-30;1-2-18(23)22-9-5-6-14(11-22)28-19(24)21-17(20(25)26)10-13-12-27-16-8-4-3-7-15(13)16;1-4(2)3-5(6)7/h5-7,10-11,17,19-20,23-25H,1,8-9,12-16H2,2-4H3,(H,31,34);2-4,7-8,12,14,17,25-26H,1,5-6,9-11H2,(H,21,24);4,6-7H,3H2,1-2H3/t19-,20-,23-,24+,25-,29-;14-,17-;/m00./s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate has a molecular weight of 1008.59 g/mol, XLogP of 5.89, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]oxycarbonylamino]ethyl]boronic acid;2-methylpropylboronic acid;[(3S)-1-prop-2-enoylpiperidin-3-yl] N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is sourced from PubChem (CID 159548176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).