(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide

C33H44ClNO9S — CID 13150720

IUPAC(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
SMILESCS(=O)(=O)NC(=O)/C=C/C/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@H](COc1ccc(Cl)cc1)OC1CCCCO1
InChIInChI=1S/C33H44ClNO9S/c1-45(38,39)35-31(37)11-5-3-2-4-10-27-28(30(22-29(27)36)44-33-13-7-9-21-41-33)19-18-26(43-32-12-6-8-20-40-32)23-42-25-16-14-24(34)15-17-25/h2,4-5,11,14-19,26-28,30,32-33H,3,6-10,12-13,20-23H2,1H3,(H,35,37)/b4-2-,11-5+,19-18+/t26-,27-,28-,30-,32?,33?/m1/s1
InChIKeyLBYGUJHAHGVPBT-YHDNTPSLSA-N
MW666.23 g/mol
LogP5.27
Rot. Bonds15

About (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide

(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide (PubChem CID 13150720) has the molecular formula C33H44ClNO9S and a molecular weight of 666.23 g/mol. Its IUPAC name is (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide.

Molecular Properties

Compound Name(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
PubChem CID13150720
Molecular FormulaC33H44ClNO9S
Molecular Weight666.23 g/mol
Exact Mass665.24
IUPAC Name(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide
SMILESCS(=O)(=O)NC(=O)/C=C/C/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@H](COc1ccc(Cl)cc1)OC1CCCCO1
InChIInChI=1S/C33H44ClNO9S/c1-45(38,39)35-31(37)11-5-3-2-4-10-27-28(30(22-29(27)36)44-33-13-7-9-21-41-33)19-18-26(43-32-12-6-8-20-40-32)23-42-25-16-14-24(34)15-17-25/h2,4-5,11,14-19,26-28,30,32-33H,3,6-10,12-13,20-23H2,1H3,(H,35,37)/b4-2-,11-5+,19-18+/t26-,27-,28-,30-,32?,33?/m1/s1
InChIKeyLBYGUJHAHGVPBT-YHDNTPSLSA-N
XLogP5.27
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.23
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide with MolForge

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Related Compounds

7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
CID 70670706
(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588482
(Z)-7-[(1R,2R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3-oxocyclopentyl]-N,N-dimethylhept-5-enamide
CID 70522095
9-[3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]-5-oxocyclopentyl]non-7-enoic acid
CID 70390232
(Z)-7-[(1R,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3R)-3-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67859580
(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
CID 70576514
methyl 7-[(1S,2R,3R,5S)-2-[3-(4-chlorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56630541
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide?
The IUPAC name of (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide (CID 13150720) is (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide.
What is the SMILES notation for (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide?
The canonical SMILES for (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide is CS(=O)(=O)NC(=O)/C=C/C/C=C\C[C@H]1C(=O)C[C@@H](OC2CCCCO2)[C@@H]1/C=C/[C@H](COc1ccc(Cl)cc1)OC1CCCCO1.
What is the InChIKey of (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide?
The InChIKey is LBYGUJHAHGVPBT-YHDNTPSLSA-N. The full InChI is InChI=1S/C33H44ClNO9S/c1-45(38,39)35-31(37)11-5-3-2-4-10-27-28(30(22-29(27)36)44-33-13-7-9-21-41-33)19-18-26(43-32-12-6-8-20-40-32)23-42-25-16-14-24(34)15-17-25/h2,4-5,11,14-19,26-28,30,32-33H,3,6-10,12-13,20-23H2,1H3,(H,35,37)/b4-2-,11-5+,19-18+/t26-,27-,28-,30-,32?,33?/m1/s1.
What are the key properties of (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide?
(2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide has a molecular weight of 666.23 g/mol, XLogP of 5.27, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-7-[(1R,2R,3R)-2-[(E,3R)-4-(4-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-N-methylsulfonylhepta-2,5-dienamide is sourced from PubChem (CID 13150720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).