methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate

C26H39FN2O4 — CID 58654678

IUPACmethyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
SMILESCNC(C)(/C=C/[C@H]1C(NO)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)CCc1ccccc1F
InChIInChI=1S/C26H39FN2O4/c1-26(28-2,16-14-19-10-8-9-12-22(19)27)17-15-20-21(24(30)18-23(20)29-32)11-6-4-5-7-13-25(31)33-3/h4,6,8-10,12,15,17,20-21,23-24,28-30,32H,5,7,11,13-14,16,18H2,1-3H3/b6-4-,17-15+/t20-,21-,23?,24+,26?/m1/s1
InChIKeyBFYZWTLVZRGHQN-MJYDPIMJSA-N
MW462.61 g/mol
LogP3.93
Rot. Bonds13

About methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate (PubChem CID 58654678) has the molecular formula C26H39FN2O4 and a molecular weight of 462.61 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
PubChem CID58654678
Molecular FormulaC26H39FN2O4
Molecular Weight462.61 g/mol
Exact Mass462.29
IUPAC Namemethyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate
SMILESCNC(C)(/C=C/[C@H]1C(NO)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)CCc1ccccc1F
InChIInChI=1S/C26H39FN2O4/c1-26(28-2,16-14-19-10-8-9-12-22(19)27)17-15-20-21(24(30)18-23(20)29-32)11-6-4-5-7-13-25(31)33-3/h4,6,8-10,12,15,17,20-21,23-24,28-30,32H,5,7,11,13-14,16,18H2,1-3H3/b6-4-,17-15+/t20-,21-,23?,24+,26?/m1/s1
InChIKeyBFYZWTLVZRGHQN-MJYDPIMJSA-N
XLogP3.93
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate (CID 58654678) is methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate is CNC(C)(/C=C/[C@H]1C(NO)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC)CCc1ccccc1F.
What is the InChIKey of methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
The InChIKey is BFYZWTLVZRGHQN-MJYDPIMJSA-N. The full InChI is InChI=1S/C26H39FN2O4/c1-26(28-2,16-14-19-10-8-9-12-22(19)27)17-15-20-21(24(30)18-23(20)29-32)11-6-4-5-7-13-25(31)33-3/h4,6,8-10,12,15,17,20-21,23-24,28-30,32H,5,7,11,13-14,16,18H2,1-3H3/b6-4-,17-15+/t20-,21-,23?,24+,26?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate has a molecular weight of 462.61 g/mol, XLogP of 3.93, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,5S)-2-[(E)-5-(2-fluorophenyl)-3-methyl-3-(methylamino)pent-1-enyl]-5-hydroxy-3-(hydroxyamino)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 58654678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).