(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

C29H44BNO4 — CID 58231631

IUPAC(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
SMILESCCCCB1OC2CC(O1)[C@H](C/C=C\CCCC(=O)NCC)[C@H]2/C=C/[C@@H](O)CCc1ccccc1
InChIInChI=1S/C29H44BNO4/c1-3-5-21-30-34-27-22-28(35-30)26(20-19-24(32)18-17-23-13-9-8-10-14-23)25(27)15-11-6-7-12-16-29(33)31-4-2/h6,8-11,13-14,19-20,24-28,32H,3-5,7,12,15-18,21-22H2,1-2H3,(H,31,33)/b11-6-,20-19+/t24-,25+,26+,27?,28?/m0/s1
InChIKeyQATHOUBWHVOXNE-KTRLQKTQSA-N
MW481.49 g/mol
LogP5.50
Rot. Bonds15

About (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

(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 (PubChem CID 58231631) has the molecular formula C29H44BNO4 and a molecular weight of 481.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58231631
Molecular FormulaC29H44BNO4
Molecular Weight481.49 g/mol
Exact Mass481.34
IUPAC Name(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
SMILESCCCCB1OC2CC(O1)[C@H](C/C=C\CCCC(=O)NCC)[C@H]2/C=C/[C@@H](O)CCc1ccccc1
InChIInChI=1S/C29H44BNO4/c1-3-5-21-30-34-27-22-28(35-30)26(20-19-24(32)18-17-23-13-9-8-10-14-23)25(27)15-11-6-7-12-16-29(33)31-4-2/h6,8-11,13-14,19-20,24-28,32H,3-5,7,12,15-18,21-22H2,1-2H3,(H,31,33)/b11-6-,20-19+/t24-,25+,26+,27?,28?/m0/s1
InChIKeyQATHOUBWHVOXNE-KTRLQKTQSA-N
XLogP5.50
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
[(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
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
[(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
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enamide
CID 134688569
[(3R)-3-[7-(ethylamino)-7-oxohept-2-enyl]-4-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl] 4-nitrooxybutyl carbonate
CID 66900280
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]-N-propylhept-5-enamide
CID 53477457
(E)-8-[3,5-dihydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-1-hydroxyoct-6-en-2-one
CID 22628718
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCB1OC2CC(O1)[C@H](C/C=C\CCCC(=O)NCC)[C@H]2/C=C/[C@@H](O)CCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is QATHOUBWHVOXNE-KTRLQKTQSA-N. The full InChI is InChI=1S/C29H44BNO4/c1-3-5-21-30-34-27-22-28(35-30)26(20-19-24(32)18-17-23-13-9-8-10-14-23)25(27)15-11-6-7-12-16-29(33)31-4-2/h6,8-11,13-14,19-20,24-28,32H,3-5,7,12,15-18,21-22H2,1-2H3,(H,31,33)/b11-6-,20-19+/t24-,25+,26+,27?,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.49 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58231631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).