[(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate

C41H62BBr2NO6 — CID 66692966

IUPAC[(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate
SMILESCCCCB1OC2CC(O1)C(C/C=C\CCCC(=O)N(CC)C(=O)CCCCCBr)C2/C=C/C(CCc1ccccc1)OC(=O)CCCCCBr
InChIInChI=1S/C41H62BBr2NO6/c1-3-5-29-42-50-37-32-38(51-42)36(28-27-34(26-25-33-19-11-8-12-20-33)49-41(48)24-16-10-18-31-44)35(37)21-13-6-7-14-22-39(46)45(4-2)40(47)23-15-9-17-30-43/h6,8,11-13,19-20,27-28,34-38H,3-5,7,9-10,14-18,21-26,29-32H2,1-2H3/b13-6-,28-27+
InChIKeyJGDOEGQBCFMHBZ-IPDCEKFJSA-N
MW835.57 g/mol
LogP10.20
Rot. Bonds26

About [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate

[(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate (PubChem CID 66692966) has the molecular formula C41H62BBr2NO6 and a molecular weight of 835.57 g/mol. Its IUPAC name is [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate.

Molecular Properties

Compound Name[(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate
PubChem CID66692966
Molecular FormulaC41H62BBr2NO6
Molecular Weight835.57 g/mol
Exact Mass833.30
IUPAC Name[(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate
SMILESCCCCB1OC2CC(O1)C(C/C=C\CCCC(=O)N(CC)C(=O)CCCCCBr)C2/C=C/C(CCc1ccccc1)OC(=O)CCCCCBr
InChIInChI=1S/C41H62BBr2NO6/c1-3-5-29-42-50-37-32-38(51-42)36(28-27-34(26-25-33-19-11-8-12-20-33)49-41(48)24-16-10-18-31-44)35(37)21-13-6-7-14-22-39(46)45(4-2)40(47)23-15-9-17-30-43/h6,8,11-13,19-20,27-28,34-38H,3-5,7,9-10,14-18,21-26,29-32H2,1-2H3/b13-6-,28-27+
InChIKeyJGDOEGQBCFMHBZ-IPDCEKFJSA-N
XLogP10.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.57
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate with MolForge

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Related Compounds

(Z)-7-[(6R,7R)-3-butyl-7-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-N-ethylhept-5-enamide
CID 58231631
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-methoxyhexanoate
CID 58231616
[(E)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
CID 143889050
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;nitroxyl
CID 159207179
[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
CID 123591994
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-pentanoyloxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 102330131
methyl (Z)-7-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 140538305
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate?
The IUPAC name of [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate (CID 66692966) is [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate.
What is the SMILES notation for [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate?
The canonical SMILES for [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate is CCCCB1OC2CC(O1)C(C/C=C\CCCC(=O)N(CC)C(=O)CCCCCBr)C2/C=C/C(CCc1ccccc1)OC(=O)CCCCCBr.
What is the InChIKey of [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate?
The InChIKey is JGDOEGQBCFMHBZ-IPDCEKFJSA-N. The full InChI is InChI=1S/C41H62BBr2NO6/c1-3-5-29-42-50-37-32-38(51-42)36(28-27-34(26-25-33-19-11-8-12-20-33)49-41(48)24-16-10-18-31-44)35(37)21-13-6-7-14-22-39(46)45(4-2)40(47)23-15-9-17-30-43/h6,8,11-13,19-20,27-28,34-38H,3-5,7,9-10,14-18,21-26,29-32H2,1-2H3/b13-6-,28-27+.
What are the key properties of [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate?
[(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate has a molecular weight of 835.57 g/mol, XLogP of 10.20, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[7-[(Z)-7-[6-bromohexanoyl(ethyl)amino]-7-oxohept-2-enyl]-3-butyl-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-5-phenylpent-1-en-3-yl] 6-bromohexanoate is sourced from PubChem (CID 66692966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).