methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate

C25H36BrNO8S2 — CID 10282641

IUPACmethyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
SMILESCOC(=O)CN(C(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccc(Br)s2)[C@H](O)C[C@@H]1O)S(C)(=O)=O
InChIInChI=1S/C25H36BrNO8S2/c1-35-25(32)16-27(37(2,33)34)24(31)8-6-4-3-5-7-19-20(22(30)15-21(19)29)13-10-17(28)9-11-18-12-14-23(26)36-18/h3,5,10,12-14,17,19-22,28-30H,4,6-9,11,15-16H2,1-2H3/b5-3+,13-10+/t17-,19+,20+,21-,22+/m0/s1
InChIKeyFDRDDXSITBKMNN-PSJORELUSA-N
MW622.60 g/mol
LogP2.80
Rot. Bonds14

About methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate

methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate (PubChem CID 10282641) has the molecular formula C25H36BrNO8S2 and a molecular weight of 622.60 g/mol. Its IUPAC name is methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
PubChem CID10282641
Molecular FormulaC25H36BrNO8S2
Molecular Weight622.60 g/mol
Exact Mass621.11
IUPAC Namemethyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate
SMILESCOC(=O)CN(C(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccc(Br)s2)[C@H](O)C[C@@H]1O)S(C)(=O)=O
InChIInChI=1S/C25H36BrNO8S2/c1-35-25(32)16-27(37(2,33)34)24(31)8-6-4-3-5-7-19-20(22(30)15-21(19)29)13-10-17(28)9-11-18-12-14-23(26)36-18/h3,5,10,12-14,17,19-22,28-30H,4,6-9,11,15-16H2,1-2H3/b5-3+,13-10+/t17-,19+,20+,21-,22+/m0/s1
InChIKeyFDRDDXSITBKMNN-PSJORELUSA-N
XLogP2.80
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(Z)-7-[(1S,2S,3S,5R)-2-[(E,3R)-5-(4-chloro-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]methyl acetate
CID 10188725
(1S,3R,4R,5R)-4-[(E,3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(Z,7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 59959343
(1S,3R,4R,5R)-4-[(3S)-5-(5-bromothiophen-2-yl)-3-methoxypent-1-enyl]-5-[(7R)-7,8-dihydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 91129164
methyl (Z)-7-[(1R,2S)-2-[(E,3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3-ethenyl-5-hydroxycyclopentyl]hept-5-enoate
CID 58601341
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-methylsulfonylhept-5-enamide;2,2-dimethylpropanoic acid
CID 159416044
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]-N-ethylsulfonylhept-5-enamide
CID 91511994
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
7-[(1R,2R,3R,5S)-2-[(3S)-5-(4-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 91075383
methyl 7-[(1R,2R,3R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-5-enoate
CID 91267419
(Z)-7-[(1R,2R)-2-[(E)-5-(4-bromo-2,5-dimethylthiophen-3-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 59959281
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate?
The IUPAC name of methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate (CID 10282641) is methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate is COC(=O)CN(C(=O)CCC/C=C/C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccc(Br)s2)[C@H](O)C[C@@H]1O)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate?
The InChIKey is FDRDDXSITBKMNN-PSJORELUSA-N. The full InChI is InChI=1S/C25H36BrNO8S2/c1-35-25(32)16-27(37(2,33)34)24(31)8-6-4-3-5-7-19-20(22(30)15-21(19)29)13-10-17(28)9-11-18-12-14-23(26)36-18/h3,5,10,12-14,17,19-22,28-30H,4,6-9,11,15-16H2,1-2H3/b5-3+,13-10+/t17-,19+,20+,21-,22+/m0/s1.
What are the key properties of methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate?
methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate has a molecular weight of 622.60 g/mol, XLogP of 2.80, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-(5-bromothiophen-2-yl)-3-hydroxypent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoyl]-methylsulfonylamino]acetate is sourced from PubChem (CID 10282641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).